3-amino-4-methoxycarbonylbenzoic acid;(3-amino-4-methylphenyl)methanol;azane;4-chloro-7-(chloromethyl)quinazoline;7-(chloromethyl)quinazolin-4-amine;ethanol;7-(hydroxymethyl)-3H-quinazolin-4-one;phosphoryl trichloride

C46H51Cl6N10O9P — CID 158012044

IUPAC3-amino-4-methoxycarbonylbenzoic acid;(3-amino-4-methylphenyl)methanol;azane;4-chloro-7-(chloromethyl)quinazoline;7-(chloromethyl)quinazolin-4-amine;ethanol;7-(hydroxymethyl)-3H-quinazolin-4-one;phosphoryl trichloride
SMILESCCO.COC(=O)c1ccc(C(=O)O)cc1N.Cc1ccc(CO)cc1N.ClCc1ccc2c(Cl)ncnc2c1.N.Nc1ncnc2cc(CCl)ccc12.O=P(Cl)(Cl)Cl.O=c1[nH]cnc2cc(CO)ccc12
InChIInChI=1S/C9H6Cl2N2.C9H8ClN3.C9H8N2O2.C9H9NO4.C8H11NO.C2H6O.Cl3OP.H3N/c2*10-4-6-1-2-7-8(3-6)12-5-13-9(7)11;12-4-6-1-2-7-8(3-6)10-5-11-9(7)13;1-14-9(13)6-3-2-5(8(11)12)4-7(6)10;1-6-2-3-7(5-10)4-8(6)9;1-2-3;1-5(2,3)4;/h1-3,5H,4H2;1-3,5H,4H2,(H2,11,12,13);1-3,5,12H,4H2,(H,10,11,13);2-4H,10H2,1H3,(H,11,12);2-4,10H,5,9H2,1H3;3H,2H2,1H3;;1H3
InChIKeyMQTAORLFJFRJDO-UHFFFAOYSA-N
MW1131.67 g/mol
LogP10.18
Rot. Bonds6

About 3-amino-4-methoxycarbonylbenzoic acid;(3-amino-4-methylphenyl)methanol;azane;4-chloro-7-(chloromethyl)quinazoline;7-(chloromethyl)quinazolin-4-amine;ethanol;7-(hydroxymethyl)-3H-quinazolin-4-one;phosphoryl trichloride

3-amino-4-methoxycarbonylbenzoic acid;(3-amino-4-methylphenyl)methanol;azane;4-chloro-7-(chloromethyl)quinazoline;7-(chloromethyl)quinazolin-4-amine;ethanol;7-(hydroxymethyl)-3H-quinazolin-4-one;phosphoryl trichloride (PubChem CID 158012044) has the molecular formula C46H51Cl6N10O9P and a molecular weight of 1131.67 g/mol. Its IUPAC name is 3-amino-4-methoxycarbonylbenzoic acid;(3-amino-4-methylphenyl)methanol;azane;4-chloro-7-(chloromethyl)quinazoline;7-(chloromethyl)quinazolin-4-amine;ethanol;7-(hydroxymethyl)-3H-quinazolin-4-one;phosphoryl trichloride.

Molecular Properties

Compound Name3-amino-4-methoxycarbonylbenzoic acid;(3-amino-4-methylphenyl)methanol;azane;4-chloro-7-(chloromethyl)quinazoline;7-(chloromethyl)quinazolin-4-amine;ethanol;7-(hydroxymethyl)-3H-quinazolin-4-one;phosphoryl trichloride
PubChem CID158012044
Molecular FormulaC46H51Cl6N10O9P
Molecular Weight1131.67 g/mol
Exact Mass1128.17
IUPAC Name3-amino-4-methoxycarbonylbenzoic acid;(3-amino-4-methylphenyl)methanol;azane;4-chloro-7-(chloromethyl)quinazoline;7-(chloromethyl)quinazolin-4-amine;ethanol;7-(hydroxymethyl)-3H-quinazolin-4-one;phosphoryl trichloride
SMILESCCO.COC(=O)c1ccc(C(=O)O)cc1N.Cc1ccc(CO)cc1N.ClCc1ccc2c(Cl)ncnc2c1.N.Nc1ncnc2cc(CCl)ccc12.O=P(Cl)(Cl)Cl.O=c1[nH]cnc2cc(CO)ccc12
InChIInChI=1S/C9H6Cl2N2.C9H8ClN3.C9H8N2O2.C9H9NO4.C8H11NO.C2H6O.Cl3OP.H3N/c2*10-4-6-1-2-7-8(3-6)12-5-13-9(7)11;12-4-6-1-2-7-8(3-6)10-5-11-9(7)13;1-14-9(13)6-3-2-5(8(11)12)4-7(6)10;1-6-2-3-7(5-10)4-8(6)9;1-2-3;1-5(2,3)4;/h1-3,5H,4H2;1-3,5H,4H2,(H2,11,12,13);1-3,5,12H,4H2,(H,10,11,13);2-4H,10H2,1H3,(H,11,12);2-4,10H,5,9H2,1H3;3H,2H2,1H3;;1H3
InChIKeyMQTAORLFJFRJDO-UHFFFAOYSA-N
XLogP10.18
TPSA351.73 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001131.67
LogP ≤ 510.18
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-aminobenzoic acid;4-chloroquinazoline;ethane;methanimidamide;bis(3H-quinazolin-4-one)
CID 157823785
2-aminobenzoic acid;4-chloro-6-nitroquinazoline;ethane;formamide;6-nitro-3H-quinazolin-4-one;3H-quinazolin-4-one
CID 158549890
2-aminobenzamide;4-chloro-2-(4-methoxyphenyl)quinazoline;4-(hydroxymethyl)benzaldehyde;2-(4-methoxyphenyl)-N-methylquinazolin-4-amine;2-(4-methoxyphenyl)-3H-quinazolin-4-one;phosphoryl trichloride
CID 158687548
Methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylate;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylic acid
CID 158768583
Lithium;3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoic acid;methyl 3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoate;hydroxide
CID 158865239
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
Methyl 4-chloroquinazoline-7-carboxylate;methyl 4-(3-ethynylanilino)quinazoline-7-carboxylate;hydrochloride
CID 159437449
2-aminobenzamide;4-(4-chloroquinazolin-2-yl)-N,N-dimethylaniline;4-(dimethylamino)benzaldehyde;2-[4-(dimethylamino)phenyl]quinazoline-4-carboxylic acid;2-[4-(dimethylamino)phenyl]-3H-quinazolin-4-one;methane;methyl 2-[4-(dimethylamino)phenyl]quinazoline-4-carboxylate;phosphoryl trichloride
CID 159459934
6-amino-3-iodo-2-methylbenzoic acid;2-amino-6-methylbenzoic acid;aminomethylideneazanium;4-chloro-6-iodo-5-methylquinazoline;6-iodo-N,5-dimethylquinazolin-4-amine;7-iodo-8-methyl-4H-isoquinolin-1-one;methanamine;phosphoryl trichloride;acetate
CID 159546128
2-aminobenzamide;4-(4-chloroquinazolin-2-yl)-N,N-dimethylaniline;4-(dimethylamino)benzaldehyde;2-[4-(dimethylamino)phenyl]quinazoline-4-carboxylic acid;2-[4-(dimethylamino)phenyl]-3H-quinazolin-4-one;methane;methyl 2-[4-(dimethylamino)phenyl]quinazoline-4-carboxylate;phosphoryl trichloride
CID 160222405
2-amino-5-fluorobenzoic acid;4-chloro-6-fluoroquinazoline;N-[(4-chlorophenyl)methyl]-6-fluoroquinazolin-4-amine;ethanamine;6-fluoro-3H-quinazolin-4-one;formamide;methane;thionyl dichloride
CID 161080072
benzyl 3-[[(6-chloropyrimidin-4-yl)-methylcarbamoyl]amino]-4-methylbenzoate;benzyl 3-isocyanato-4-methylbenzoate;6-chloro-N-methylpyrimidin-4-amine
CID 161447187

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methoxycarbonylbenzoic acid;(3-amino-4-methylphenyl)methanol;azane;4-chloro-7-(chloromethyl)quinazoline;7-(chloromethyl)quinazolin-4-amine;ethanol;7-(hydroxymethyl)-3H-quinazolin-4-one;phosphoryl trichloride?
The IUPAC name of 3-amino-4-methoxycarbonylbenzoic acid;(3-amino-4-methylphenyl)methanol;azane;4-chloro-7-(chloromethyl)quinazoline;7-(chloromethyl)quinazolin-4-amine;ethanol;7-(hydroxymethyl)-3H-quinazolin-4-one;phosphoryl trichloride (CID 158012044) is 3-amino-4-methoxycarbonylbenzoic acid;(3-amino-4-methylphenyl)methanol;azane;4-chloro-7-(chloromethyl)quinazoline;7-(chloromethyl)quinazolin-4-amine;ethanol;7-(hydroxymethyl)-3H-quinazolin-4-one;phosphoryl trichloride.
What is the SMILES notation for 3-amino-4-methoxycarbonylbenzoic acid;(3-amino-4-methylphenyl)methanol;azane;4-chloro-7-(chloromethyl)quinazoline;7-(chloromethyl)quinazolin-4-amine;ethanol;7-(hydroxymethyl)-3H-quinazolin-4-one;phosphoryl trichloride?
The canonical SMILES for 3-amino-4-methoxycarbonylbenzoic acid;(3-amino-4-methylphenyl)methanol;azane;4-chloro-7-(chloromethyl)quinazoline;7-(chloromethyl)quinazolin-4-amine;ethanol;7-(hydroxymethyl)-3H-quinazolin-4-one;phosphoryl trichloride is CCO.COC(=O)c1ccc(C(=O)O)cc1N.Cc1ccc(CO)cc1N.ClCc1ccc2c(Cl)ncnc2c1.N.Nc1ncnc2cc(CCl)ccc12.O=P(Cl)(Cl)Cl.O=c1[nH]cnc2cc(CO)ccc12.
What is the InChIKey of 3-amino-4-methoxycarbonylbenzoic acid;(3-amino-4-methylphenyl)methanol;azane;4-chloro-7-(chloromethyl)quinazoline;7-(chloromethyl)quinazolin-4-amine;ethanol;7-(hydroxymethyl)-3H-quinazolin-4-one;phosphoryl trichloride?
The InChIKey is MQTAORLFJFRJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N2.C9H8ClN3.C9H8N2O2.C9H9NO4.C8H11NO.C2H6O.Cl3OP.H3N/c2*10-4-6-1-2-7-8(3-6)12-5-13-9(7)11;12-4-6-1-2-7-8(3-6)10-5-11-9(7)13;1-14-9(13)6-3-2-5(8(11)12)4-7(6)10;1-6-2-3-7(5-10)4-8(6)9;1-2-3;1-5(2,3)4;/h1-3,5H,4H2;1-3,5H,4H2,(H2,11,12,13);1-3,5,12H,4H2,(H,10,11,13);2-4H,10H2,1H3,(H,11,12);2-4,10H,5,9H2,1H3;3H,2H2,1H3;;1H3.
What are the key properties of 3-amino-4-methoxycarbonylbenzoic acid;(3-amino-4-methylphenyl)methanol;azane;4-chloro-7-(chloromethyl)quinazoline;7-(chloromethyl)quinazolin-4-amine;ethanol;7-(hydroxymethyl)-3H-quinazolin-4-one;phosphoryl trichloride?
3-amino-4-methoxycarbonylbenzoic acid;(3-amino-4-methylphenyl)methanol;azane;4-chloro-7-(chloromethyl)quinazoline;7-(chloromethyl)quinazolin-4-amine;ethanol;7-(hydroxymethyl)-3H-quinazolin-4-one;phosphoryl trichloride has a molecular weight of 1131.67 g/mol, XLogP of 10.18, 6 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methoxycarbonylbenzoic acid;(3-amino-4-methylphenyl)methanol;azane;4-chloro-7-(chloromethyl)quinazoline;7-(chloromethyl)quinazolin-4-amine;ethanol;7-(hydroxymethyl)-3H-quinazolin-4-one;phosphoryl trichloride is sourced from PubChem (CID 158012044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).