dimethyl 2-aminobenzene-1,4-dicarboxylate;dimethyl 2-(carbamoylamino)benzene-1,4-dicarboxylate;ethane;methyl 2-chloroquinazoline-7-carboxylate;methyl 2,4-dichloroquinazoline-7-carboxylate;methyl 2,4-dioxo-1H-quinazoline-7-carboxylate;methyl 2-methylquinazoline-7-carboxylate;2-methylquinazoline-7-carboxylic acid;1-(2-methylquinazolin-7-yl)ethanone;hydroiodide

C85H79Cl3IN15O22 — CID 159035420

IUPACdimethyl 2-aminobenzene-1,4-dicarboxylate;dimethyl 2-(carbamoylamino)benzene-1,4-dicarboxylate;ethane;methyl 2-chloroquinazoline-7-carboxylate;methyl 2,4-dichloroquinazoline-7-carboxylate;methyl 2,4-dioxo-1H-quinazoline-7-carboxylate;methyl 2-methylquinazoline-7-carboxylate;2-methylquinazoline-7-carboxylic acid;1-(2-methylquinazolin-7-yl)ethanone;hydroiodide
SMILESCC.CC(=O)c1ccc2cnc(C)nc2c1.COC(=O)c1ccc(C(=O)OC)c(N)c1.COC(=O)c1ccc(C(=O)OC)c(NC(N)=O)c1.COC(=O)c1ccc2c(=O)[nH]c(=O)[nH]c2c1.COC(=O)c1ccc2c(Cl)nc(Cl)nc2c1.COC(=O)c1ccc2cnc(C)nc2c1.COC(=O)c1ccc2cnc(Cl)nc2c1.Cc1ncc2ccc(C(=O)O)cc2n1.I
InChIInChI=1S/C11H12N2O5.C11H10N2O2.C11H10N2O.C10H6Cl2N2O2.C10H7ClN2O2.C10H8N2O4.C10H8N2O2.C10H11NO4.C2H6.HI/c1-17-9(14)6-3-4-7(10(15)18-2)8(5-6)13-11(12)16;1-7-12-6-9-4-3-8(11(14)15-2)5-10(9)13-7;1-7(14)9-3-4-10-6-12-8(2)13-11(10)5-9;1-16-9(15)5-2-3-6-7(4-5)13-10(12)14-8(6)11;1-15-9(14)6-2-3-7-5-12-10(11)13-8(7)4-6;1-16-9(14)5-2-3-6-7(4-5)11-10(15)12-8(6)13;1-6-11-5-8-3-2-7(10(13)14)4-9(8)12-6;1-14-9(12)6-3-4-7(8(11)5-6)10(13)15-2;1-2;/h3-5H,1-2H3,(H3,12,13,16);3-6H,1-2H3;3-6H,1-2H3;2-4H,1H3;2-5H,1H3;2-4H,1H3,(H2,11,12,13,15);2-5H,1H3,(H,13,14);3-5H,11H2,1-2H3;1-2H3;1H
InChIKeyDQLAKMVRLYQJOU-UHFFFAOYSA-N
MW1895.91 g/mol
LogP13.53
Rot. Bonds11

About dimethyl 2-aminobenzene-1,4-dicarboxylate;dimethyl 2-(carbamoylamino)benzene-1,4-dicarboxylate;ethane;methyl 2-chloroquinazoline-7-carboxylate;methyl 2,4-dichloroquinazoline-7-carboxylate;methyl 2,4-dioxo-1H-quinazoline-7-carboxylate;methyl 2-methylquinazoline-7-carboxylate;2-methylquinazoline-7-carboxylic acid;1-(2-methylquinazolin-7-yl)ethanone;hydroiodide

dimethyl 2-aminobenzene-1,4-dicarboxylate;dimethyl 2-(carbamoylamino)benzene-1,4-dicarboxylate;ethane;methyl 2-chloroquinazoline-7-carboxylate;methyl 2,4-dichloroquinazoline-7-carboxylate;methyl 2,4-dioxo-1H-quinazoline-7-carboxylate;methyl 2-methylquinazoline-7-carboxylate;2-methylquinazoline-7-carboxylic acid;1-(2-methylquinazolin-7-yl)ethanone;hydroiodide (PubChem CID 159035420) has the molecular formula C85H79Cl3IN15O22 and a molecular weight of 1895.91 g/mol. Its IUPAC name is dimethyl 2-aminobenzene-1,4-dicarboxylate;dimethyl 2-(carbamoylamino)benzene-1,4-dicarboxylate;ethane;methyl 2-chloroquinazoline-7-carboxylate;methyl 2,4-dichloroquinazoline-7-carboxylate;methyl 2,4-dioxo-1H-quinazoline-7-carboxylate;methyl 2-methylquinazoline-7-carboxylate;2-methylquinazoline-7-carboxylic acid;1-(2-methylquinazolin-7-yl)ethanone;hydroiodide.

Molecular Properties

Compound Namedimethyl 2-aminobenzene-1,4-dicarboxylate;dimethyl 2-(carbamoylamino)benzene-1,4-dicarboxylate;ethane;methyl 2-chloroquinazoline-7-carboxylate;methyl 2,4-dichloroquinazoline-7-carboxylate;methyl 2,4-dioxo-1H-quinazoline-7-carboxylate;methyl 2-methylquinazoline-7-carboxylate;2-methylquinazoline-7-carboxylic acid;1-(2-methylquinazolin-7-yl)ethanone;hydroiodide
PubChem CID159035420
Molecular FormulaC85H79Cl3IN15O22
Molecular Weight1895.91 g/mol
Exact Mass1893.36
IUPAC Namedimethyl 2-aminobenzene-1,4-dicarboxylate;dimethyl 2-(carbamoylamino)benzene-1,4-dicarboxylate;ethane;methyl 2-chloroquinazoline-7-carboxylate;methyl 2,4-dichloroquinazoline-7-carboxylate;methyl 2,4-dioxo-1H-quinazoline-7-carboxylate;methyl 2-methylquinazoline-7-carboxylate;2-methylquinazoline-7-carboxylic acid;1-(2-methylquinazolin-7-yl)ethanone;hydroiodide
SMILESCC.CC(=O)c1ccc2cnc(C)nc2c1.COC(=O)c1ccc(C(=O)OC)c(N)c1.COC(=O)c1ccc(C(=O)OC)c(NC(N)=O)c1.COC(=O)c1ccc2c(=O)[nH]c(=O)[nH]c2c1.COC(=O)c1ccc2c(Cl)nc(Cl)nc2c1.COC(=O)c1ccc2cnc(C)nc2c1.COC(=O)c1ccc2cnc(Cl)nc2c1.Cc1ncc2ccc(C(=O)O)cc2n1.I
InChIInChI=1S/C11H12N2O5.C11H10N2O2.C11H10N2O.C10H6Cl2N2O2.C10H7ClN2O2.C10H8N2O4.C10H8N2O2.C10H11NO4.C2H6.HI/c1-17-9(14)6-3-4-7(10(15)18-2)8(5-6)13-11(12)16;1-7-12-6-9-4-3-8(11(14)15-2)5-10(9)13-7;1-7(14)9-3-4-10-6-12-8(2)13-11(10)5-9;1-16-9(15)5-2-3-6-7(4-5)13-10(12)14-8(6)11;1-15-9(14)6-2-3-7-5-12-10(11)13-8(7)4-6;1-16-9(14)5-2-3-6-7(4-5)11-10(15)12-8(6)13;1-6-11-5-8-3-2-7(10(13)14)4-9(8)12-6;1-14-9(12)6-3-4-7(8(11)5-6)10(13)15-2;1-2;/h3-5H,1-2H3,(H3,12,13,16);3-6H,1-2H3;3-6H,1-2H3;2-4H,1H3;2-5H,1H3;2-4H,1H3,(H2,11,12,13,15);2-5H,1H3,(H,13,14);3-5H,11H2,1-2H3;1-2H3;1H
InChIKeyDQLAKMVRLYQJOU-UHFFFAOYSA-N
XLogP13.53
TPSA540.53 Ų
H-Bond Donors6
H-Bond Acceptors32
Rotatable Bonds11
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001895.91
LogP ≤ 513.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze dimethyl 2-aminobenzene-1,4-dicarboxylate;dimethyl 2-(carbamoylamino)benzene-1,4-dicarboxylate;ethane;methyl 2-chloroquinazoline-7-carboxylate;methyl 2,4-dichloroquinazoline-7-carboxylate;methyl 2,4-dioxo-1H-quinazoline-7-carboxylate;methyl 2-methylquinazoline-7-carboxylate;2-methylquinazoline-7-carboxylic acid;1-(2-methylquinazolin-7-yl)ethanone;hydroiodide with MolForge

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Related Compounds

1-[5-(3-Chloro-4-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate;5-[3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 157449301
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(trifluoromethylsulfonyl)carbamimidoyl]carbamate;2-chloropyrimidine;2-[4-[2-(diaminomethylideneamino)ethylamino]quinolin-3-yl]acetic acid;bis(ethyl 4-(2-aminoethylamino)quinoline-3-carboxylate);ethyl 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylamino]quinoline-3-carboxylate;ethyl 4-chloroquinoline-3-carboxylate;ethyl 4-(propylamino)quinoline-3-carboxylate;propan-1-amine;2-[4-[2-(pyrimidin-2-ylamino)ethylamino]quinolin-3-yl]acetic acid
CID 158024560
5-(3-Chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloroanilino)-3-(2-methylpropyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 158684406
1-[5-(4-Chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3-cyanoanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3,5-difluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
CID 160539909
1-[5-(3-Chloroanilino)-3-(cyclopropylmethyl)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-chloroanilino)-3-(dimethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-chloroanilino)-3-(methylamino)-5,6-dihydropyrimido[4,5-c]quinolin-8-yl]ethanone;5-[3-(1,1-difluoroethyl)anilino]-3-ethoxypyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(1,1-difluoroethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 160555249
5-(3-Chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxamide;5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 161136675
5-(3-Chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxamide;5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 161265227
5-(Cyclopropylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylate;5-[3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 161789561
(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;methane;methyl 3-(2-amino-2-iminoethyl)-4-methylbenzoate;methyl 3-amino-4-methylbenzoate;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoic acid;1-pyridin-3-ylethanone
CID 157110664
(E)-3-(dimethylamino)-1-(3H-pyridin-3-ylium-5-yl)prop-2-en-1-one;ethane;methyl 3-(2-amino-2-iminoethyl)-4-methylbenzoate;methyl 3-amino-4-methylbenzoate;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoic acid;1-pyridin-3-ylethanone
CID 157217085
Methyl 4-[[(5-phenyl-2-pyrimidin-5-ylquinazolin-4-yl)amino]methyl]benzoate;4-[[(5-phenyl-2-pyrimidin-5-ylquinazolin-4-yl)amino]methyl]benzoic acid
CID 157220042
butan-1-ol;cyanamide;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;methyl 3-amino-4-methylbenzoate;methyl 3-(diaminomethylideneamino)-4-methylbenzoate;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;nitric acid
CID 157345268

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-aminobenzene-1,4-dicarboxylate;dimethyl 2-(carbamoylamino)benzene-1,4-dicarboxylate;ethane;methyl 2-chloroquinazoline-7-carboxylate;methyl 2,4-dichloroquinazoline-7-carboxylate;methyl 2,4-dioxo-1H-quinazoline-7-carboxylate;methyl 2-methylquinazoline-7-carboxylate;2-methylquinazoline-7-carboxylic acid;1-(2-methylquinazolin-7-yl)ethanone;hydroiodide?
The IUPAC name of dimethyl 2-aminobenzene-1,4-dicarboxylate;dimethyl 2-(carbamoylamino)benzene-1,4-dicarboxylate;ethane;methyl 2-chloroquinazoline-7-carboxylate;methyl 2,4-dichloroquinazoline-7-carboxylate;methyl 2,4-dioxo-1H-quinazoline-7-carboxylate;methyl 2-methylquinazoline-7-carboxylate;2-methylquinazoline-7-carboxylic acid;1-(2-methylquinazolin-7-yl)ethanone;hydroiodide (CID 159035420) is dimethyl 2-aminobenzene-1,4-dicarboxylate;dimethyl 2-(carbamoylamino)benzene-1,4-dicarboxylate;ethane;methyl 2-chloroquinazoline-7-carboxylate;methyl 2,4-dichloroquinazoline-7-carboxylate;methyl 2,4-dioxo-1H-quinazoline-7-carboxylate;methyl 2-methylquinazoline-7-carboxylate;2-methylquinazoline-7-carboxylic acid;1-(2-methylquinazolin-7-yl)ethanone;hydroiodide.
What is the SMILES notation for dimethyl 2-aminobenzene-1,4-dicarboxylate;dimethyl 2-(carbamoylamino)benzene-1,4-dicarboxylate;ethane;methyl 2-chloroquinazoline-7-carboxylate;methyl 2,4-dichloroquinazoline-7-carboxylate;methyl 2,4-dioxo-1H-quinazoline-7-carboxylate;methyl 2-methylquinazoline-7-carboxylate;2-methylquinazoline-7-carboxylic acid;1-(2-methylquinazolin-7-yl)ethanone;hydroiodide?
The canonical SMILES for dimethyl 2-aminobenzene-1,4-dicarboxylate;dimethyl 2-(carbamoylamino)benzene-1,4-dicarboxylate;ethane;methyl 2-chloroquinazoline-7-carboxylate;methyl 2,4-dichloroquinazoline-7-carboxylate;methyl 2,4-dioxo-1H-quinazoline-7-carboxylate;methyl 2-methylquinazoline-7-carboxylate;2-methylquinazoline-7-carboxylic acid;1-(2-methylquinazolin-7-yl)ethanone;hydroiodide is CC.CC(=O)c1ccc2cnc(C)nc2c1.COC(=O)c1ccc(C(=O)OC)c(N)c1.COC(=O)c1ccc(C(=O)OC)c(NC(N)=O)c1.COC(=O)c1ccc2c(=O)[nH]c(=O)[nH]c2c1.COC(=O)c1ccc2c(Cl)nc(Cl)nc2c1.COC(=O)c1ccc2cnc(C)nc2c1.COC(=O)c1ccc2cnc(Cl)nc2c1.Cc1ncc2ccc(C(=O)O)cc2n1.I.
What is the InChIKey of dimethyl 2-aminobenzene-1,4-dicarboxylate;dimethyl 2-(carbamoylamino)benzene-1,4-dicarboxylate;ethane;methyl 2-chloroquinazoline-7-carboxylate;methyl 2,4-dichloroquinazoline-7-carboxylate;methyl 2,4-dioxo-1H-quinazoline-7-carboxylate;methyl 2-methylquinazoline-7-carboxylate;2-methylquinazoline-7-carboxylic acid;1-(2-methylquinazolin-7-yl)ethanone;hydroiodide?
The InChIKey is DQLAKMVRLYQJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5.C11H10N2O2.C11H10N2O.C10H6Cl2N2O2.C10H7ClN2O2.C10H8N2O4.C10H8N2O2.C10H11NO4.C2H6.HI/c1-17-9(14)6-3-4-7(10(15)18-2)8(5-6)13-11(12)16;1-7-12-6-9-4-3-8(11(14)15-2)5-10(9)13-7;1-7(14)9-3-4-10-6-12-8(2)13-11(10)5-9;1-16-9(15)5-2-3-6-7(4-5)13-10(12)14-8(6)11;1-15-9(14)6-2-3-7-5-12-10(11)13-8(7)4-6;1-16-9(14)5-2-3-6-7(4-5)11-10(15)12-8(6)13;1-6-11-5-8-3-2-7(10(13)14)4-9(8)12-6;1-14-9(12)6-3-4-7(8(11)5-6)10(13)15-2;1-2;/h3-5H,1-2H3,(H3,12,13,16);3-6H,1-2H3;3-6H,1-2H3;2-4H,1H3;2-5H,1H3;2-4H,1H3,(H2,11,12,13,15);2-5H,1H3,(H,13,14);3-5H,11H2,1-2H3;1-2H3;1H.
What are the key properties of dimethyl 2-aminobenzene-1,4-dicarboxylate;dimethyl 2-(carbamoylamino)benzene-1,4-dicarboxylate;ethane;methyl 2-chloroquinazoline-7-carboxylate;methyl 2,4-dichloroquinazoline-7-carboxylate;methyl 2,4-dioxo-1H-quinazoline-7-carboxylate;methyl 2-methylquinazoline-7-carboxylate;2-methylquinazoline-7-carboxylic acid;1-(2-methylquinazolin-7-yl)ethanone;hydroiodide?
dimethyl 2-aminobenzene-1,4-dicarboxylate;dimethyl 2-(carbamoylamino)benzene-1,4-dicarboxylate;ethane;methyl 2-chloroquinazoline-7-carboxylate;methyl 2,4-dichloroquinazoline-7-carboxylate;methyl 2,4-dioxo-1H-quinazoline-7-carboxylate;methyl 2-methylquinazoline-7-carboxylate;2-methylquinazoline-7-carboxylic acid;1-(2-methylquinazolin-7-yl)ethanone;hydroiodide has a molecular weight of 1895.91 g/mol, XLogP of 13.53, 11 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-aminobenzene-1,4-dicarboxylate;dimethyl 2-(carbamoylamino)benzene-1,4-dicarboxylate;ethane;methyl 2-chloroquinazoline-7-carboxylate;methyl 2,4-dichloroquinazoline-7-carboxylate;methyl 2,4-dioxo-1H-quinazoline-7-carboxylate;methyl 2-methylquinazoline-7-carboxylate;2-methylquinazoline-7-carboxylic acid;1-(2-methylquinazolin-7-yl)ethanone;hydroiodide is sourced from PubChem (CID 159035420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).