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

C69H79N17O13 — CID 157345268

IUPACbutan-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
SMILESCCCCO.CN(C)/C=C/C(=O)c1cccnc1.COC(=O)c1ccc(C)c(N)c1.COC(=O)c1ccc(C)c(N=C(N)N)c1.COC(=O)c1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1.Cc1ccc(C(=O)O)cc1Nc1nccc(-c2cccnc2)n1.N#CN.O=[N+]([O-])O
InChIInChI=1S/C18H16N4O2.C17H14N4O2.C10H13N3O2.C10H12N2O.C9H11NO2.C4H10O.CH2N2.HNO3/c1-12-5-6-13(17(23)24-2)10-16(12)22-18-20-9-7-15(21-18)14-4-3-8-19-11-14;1-11-4-5-12(16(22)23)9-15(11)21-17-19-8-6-14(20-17)13-3-2-7-18-10-13;1-6-3-4-7(9(14)15-2)5-8(6)13-10(11)12;1-12(2)7-5-10(13)9-4-3-6-11-8-9;1-6-3-4-7(5-8(6)10)9(11)12-2;1-2-3-4-5;2-1-3;2-1(3)4/h3-11H,1-2H3,(H,20,21,22);2-10H,1H3,(H,22,23)(H,19,20,21);3-5H,1-2H3,(H4,11,12,13);3-8H,1-2H3;3-5H,10H2,1-2H3;5H,2-4H2,1H3;2H2;(H,2,3,4)/b;;;7-5+;;;;
InChIKeyHKIICOOBLWWTKH-PMZSFUQGSA-N
MW1354.50 g/mol
LogP9.91
Rot. Bonds16

About 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

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 (PubChem CID 157345268) has the molecular formula C69H79N17O13 and a molecular weight of 1354.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebutan-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
PubChem CID157345268
Molecular FormulaC69H79N17O13
Molecular Weight1354.50 g/mol
Exact Mass1353.60
IUPAC Namebutan-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
SMILESCCCCO.CN(C)/C=C/C(=O)c1cccnc1.COC(=O)c1ccc(C)c(N)c1.COC(=O)c1ccc(C)c(N=C(N)N)c1.COC(=O)c1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1.Cc1ccc(C(=O)O)cc1Nc1nccc(-c2cccnc2)n1.N#CN.O=[N+]([O-])O
InChIInChI=1S/C18H16N4O2.C17H14N4O2.C10H13N3O2.C10H12N2O.C9H11NO2.C4H10O.CH2N2.HNO3/c1-12-5-6-13(17(23)24-2)10-16(12)22-18-20-9-7-15(21-18)14-4-3-8-19-11-14;1-11-4-5-12(16(22)23)9-15(11)21-17-19-8-6-14(20-17)13-3-2-7-18-10-13;1-6-3-4-7(9(14)15-2)5-8(6)13-10(11)12;1-12(2)7-5-10(13)9-4-3-6-11-8-9;1-6-3-4-7(5-8(6)10)9(11)12-2;1-2-3-4-5;2-1-3;2-1(3)4/h3-11H,1-2H3,(H,20,21,22);2-10H,1H3,(H,22,23)(H,19,20,21);3-5H,1-2H3,(H4,11,12,13);3-8H,1-2H3;3-5H,10H2,1-2H3;5H,2-4H2,1H3;2H2;(H,2,3,4)/b;;;7-5+;;;;
InChIKeyHKIICOOBLWWTKH-PMZSFUQGSA-N
XLogP9.91
TPSA474.63 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds16
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001354.50
LogP ≤ 59.91
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

methyl 3-iodo-4-methylbenzoate;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]benzamide;methyl 4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]benzoate;4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]benzoic acid;4-pyridin-4-ylpyrimidin-2-amine
CID 157556137
sodium;aminoazaniumylidynemethane;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;ethoxy(ethyl)phosphane;ethyl 3-amino-4-methylbenzoate;ethyl 3-(diaminomethylideneamino)-4-methylbenzoate;ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate;formaldehyde;methane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;hydroxide
CID 158448967
sodium;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;ethanol;ethyl 3-amino-4-methylbenzoate;ethyl 3-(diaminomethylideneamino)-4-methylbenzoate;ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;hydroxide;nitrate
CID 161263430
Ethyl 3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]-4-(trifluoromethyl)benzoate;3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]-4-(trifluoromethyl)benzoic acid
CID 161415573
3-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-methylbenzoic acid;methyl 3-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-methylbenzoate
CID 156476738
(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
Ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;bis(ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate);ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate
CID 157293220
Bis(ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate)
CID 157316673
Ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate
CID 157324793
tert-butyl 3-acetylpiperidine-1-carboxylate;tert-butyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]piperidine-1-carboxylate;tert-butyl 3-[2-(5-ethoxycarbonyl-2-methylanilino)pyrimidin-4-yl]piperidine-1-carboxylate;1,1-dimethoxy-N,N-dimethylmethanamine;methane;methyl 3-amino-4-methylbenzoate;methyl 3-(diaminomethylideneamino)-4-methylbenzoate;nitric acid
CID 157609306
(Z)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;ethyl 3-amino-4-methylbenzoate;ethyl 3-(diaminomethylideneamino)-4-methylbenzoate;ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate;3-fluoro-5-methylbenzonitrile;3-methyl-5-(4-methylimidazol-1-yl)benzoic acid;3-methyl-5-(4-methylimidazol-1-yl)benzonitrile;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;5-methyl-3H-pyrrole;1-pyridin-3-ylethanone
CID 157740570

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCO.CN(C)/C=C/C(=O)c1cccnc1.COC(=O)c1ccc(C)c(N)c1.COC(=O)c1ccc(C)c(N=C(N)N)c1.COC(=O)c1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1.Cc1ccc(C(=O)O)cc1Nc1nccc(-c2cccnc2)n1.N#CN.O=[N+]([O-])O.
What is the InChIKey of 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?
The InChIKey is HKIICOOBLWWTKH-PMZSFUQGSA-N. The full InChI is InChI=1S/C18H16N4O2.C17H14N4O2.C10H13N3O2.C10H12N2O.C9H11NO2.C4H10O.CH2N2.HNO3/c1-12-5-6-13(17(23)24-2)10-16(12)22-18-20-9-7-15(21-18)14-4-3-8-19-11-14;1-11-4-5-12(16(22)23)9-15(11)21-17-19-8-6-14(20-17)13-3-2-7-18-10-13;1-6-3-4-7(9(14)15-2)5-8(6)13-10(11)12;1-12(2)7-5-10(13)9-4-3-6-11-8-9;1-6-3-4-7(5-8(6)10)9(11)12-2;1-2-3-4-5;2-1-3;2-1(3)4/h3-11H,1-2H3,(H,20,21,22);2-10H,1H3,(H,22,23)(H,19,20,21);3-5H,1-2H3,(H4,11,12,13);3-8H,1-2H3;3-5H,10H2,1-2H3;5H,2-4H2,1H3;2H2;(H,2,3,4)/b;;;7-5+;;;;.
What are the key properties of 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?
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 has a molecular weight of 1354.50 g/mol, XLogP of 9.91, 16 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157345268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).