2-amino-4,5-dimethoxybenzoic acid;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-N-[4-(2-phosphanylethyl)phenyl]quinazolin-4-amine;6,7-dimethoxy-3H-quinazolin-4-one;formamide;4-(2-phosphanylethyl)aniline

C56H65ClN10O12P2 — CID 159676021

IUPAC2-amino-4,5-dimethoxybenzoic acid;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-N-[4-(2-phosphanylethyl)phenyl]quinazolin-4-amine;6,7-dimethoxy-3H-quinazolin-4-one;formamide;4-(2-phosphanylethyl)aniline
SMILESCOc1cc(N)c(C(=O)O)cc1OC.COc1cc2nc[nH]c(=O)c2cc1OC.COc1cc2ncnc(Cl)c2cc1OC.COc1cc2ncnc(Nc3ccc(CCP)cc3)c2cc1OC.NC=O.Nc1ccc(CCP)cc1
InChIInChI=1S/C18H20N3O2P.C10H9ClN2O2.C10H10N2O3.C9H11NO4.C8H12NP.CH3NO/c1-22-16-9-14-15(10-17(16)23-2)19-11-20-18(14)21-13-5-3-12(4-6-13)7-8-24;1-14-8-3-6-7(4-9(8)15-2)12-5-13-10(6)11;1-14-8-3-6-7(4-9(8)15-2)11-5-12-10(6)13;1-13-7-3-5(9(11)12)6(10)4-8(7)14-2;9-8-3-1-7(2-4-8)5-6-10;2-1-3/h3-6,9-11H,7-8,24H2,1-2H3,(H,19,20,21);3-5H,1-2H3;3-5H,1-2H3,(H,11,12,13);3-4H,10H2,1-2H3,(H,11,12);1-4H,5-6,9-10H2;1H,(H2,2,3)
InChIKeyMUPJYRKLANPXJV-UHFFFAOYSA-N
MW1167.59 g/mol
LogP8.82
Rot. Bonds15

About 2-amino-4,5-dimethoxybenzoic acid;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-N-[4-(2-phosphanylethyl)phenyl]quinazolin-4-amine;6,7-dimethoxy-3H-quinazolin-4-one;formamide;4-(2-phosphanylethyl)aniline

2-amino-4,5-dimethoxybenzoic acid;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-N-[4-(2-phosphanylethyl)phenyl]quinazolin-4-amine;6,7-dimethoxy-3H-quinazolin-4-one;formamide;4-(2-phosphanylethyl)aniline (PubChem CID 159676021) has the molecular formula C56H65ClN10O12P2 and a molecular weight of 1167.59 g/mol. Its IUPAC name is 2-amino-4,5-dimethoxybenzoic acid;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-N-[4-(2-phosphanylethyl)phenyl]quinazolin-4-amine;6,7-dimethoxy-3H-quinazolin-4-one;formamide;4-(2-phosphanylethyl)aniline.

Molecular Properties

Compound Name2-amino-4,5-dimethoxybenzoic acid;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-N-[4-(2-phosphanylethyl)phenyl]quinazolin-4-amine;6,7-dimethoxy-3H-quinazolin-4-one;formamide;4-(2-phosphanylethyl)aniline
PubChem CID159676021
Molecular FormulaC56H65ClN10O12P2
Molecular Weight1167.59 g/mol
Exact Mass1166.39
IUPAC Name2-amino-4,5-dimethoxybenzoic acid;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-N-[4-(2-phosphanylethyl)phenyl]quinazolin-4-amine;6,7-dimethoxy-3H-quinazolin-4-one;formamide;4-(2-phosphanylethyl)aniline
SMILESCOc1cc(N)c(C(=O)O)cc1OC.COc1cc2nc[nH]c(=O)c2cc1OC.COc1cc2ncnc(Cl)c2cc1OC.COc1cc2ncnc(Nc3ccc(CCP)cc3)c2cc1OC.NC=O.Nc1ccc(CCP)cc1
InChIInChI=1S/C18H20N3O2P.C10H9ClN2O2.C10H10N2O3.C9H11NO4.C8H12NP.CH3NO/c1-22-16-9-14-15(10-17(16)23-2)19-11-20-18(14)21-13-5-3-12(4-6-13)7-8-24;1-14-8-3-6-7(4-9(8)15-2)12-5-13-10(6)11;1-14-8-3-6-7(4-9(8)15-2)11-5-12-10(6)13;1-13-7-3-5(9(11)12)6(10)4-8(7)14-2;9-8-3-1-7(2-4-8)5-6-10;2-1-3/h3-6,9-11H,7-8,24H2,1-2H3,(H,19,20,21);3-5H,1-2H3;3-5H,1-2H3,(H,11,12,13);3-4H,10H2,1-2H3,(H,11,12);1-4H,5-6,9-10H2;1H,(H2,2,3)
InChIKeyMUPJYRKLANPXJV-UHFFFAOYSA-N
XLogP8.82
TPSA315.61 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001167.59
LogP ≤ 58.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5-dimethoxybenzoic acid;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-N-[4-(2-phosphanylethyl)phenyl]quinazolin-4-amine;6,7-dimethoxy-3H-quinazolin-4-one;formamide;4-(2-phosphanylethyl)aniline?
The IUPAC name of 2-amino-4,5-dimethoxybenzoic acid;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-N-[4-(2-phosphanylethyl)phenyl]quinazolin-4-amine;6,7-dimethoxy-3H-quinazolin-4-one;formamide;4-(2-phosphanylethyl)aniline (CID 159676021) is 2-amino-4,5-dimethoxybenzoic acid;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-N-[4-(2-phosphanylethyl)phenyl]quinazolin-4-amine;6,7-dimethoxy-3H-quinazolin-4-one;formamide;4-(2-phosphanylethyl)aniline.
What is the SMILES notation for 2-amino-4,5-dimethoxybenzoic acid;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-N-[4-(2-phosphanylethyl)phenyl]quinazolin-4-amine;6,7-dimethoxy-3H-quinazolin-4-one;formamide;4-(2-phosphanylethyl)aniline?
The canonical SMILES for 2-amino-4,5-dimethoxybenzoic acid;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-N-[4-(2-phosphanylethyl)phenyl]quinazolin-4-amine;6,7-dimethoxy-3H-quinazolin-4-one;formamide;4-(2-phosphanylethyl)aniline is COc1cc(N)c(C(=O)O)cc1OC.COc1cc2nc[nH]c(=O)c2cc1OC.COc1cc2ncnc(Cl)c2cc1OC.COc1cc2ncnc(Nc3ccc(CCP)cc3)c2cc1OC.NC=O.Nc1ccc(CCP)cc1.
What is the InChIKey of 2-amino-4,5-dimethoxybenzoic acid;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-N-[4-(2-phosphanylethyl)phenyl]quinazolin-4-amine;6,7-dimethoxy-3H-quinazolin-4-one;formamide;4-(2-phosphanylethyl)aniline?
The InChIKey is MUPJYRKLANPXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N3O2P.C10H9ClN2O2.C10H10N2O3.C9H11NO4.C8H12NP.CH3NO/c1-22-16-9-14-15(10-17(16)23-2)19-11-20-18(14)21-13-5-3-12(4-6-13)7-8-24;1-14-8-3-6-7(4-9(8)15-2)12-5-13-10(6)11;1-14-8-3-6-7(4-9(8)15-2)11-5-12-10(6)13;1-13-7-3-5(9(11)12)6(10)4-8(7)14-2;9-8-3-1-7(2-4-8)5-6-10;2-1-3/h3-6,9-11H,7-8,24H2,1-2H3,(H,19,20,21);3-5H,1-2H3;3-5H,1-2H3,(H,11,12,13);3-4H,10H2,1-2H3,(H,11,12);1-4H,5-6,9-10H2;1H,(H2,2,3).
What are the key properties of 2-amino-4,5-dimethoxybenzoic acid;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-N-[4-(2-phosphanylethyl)phenyl]quinazolin-4-amine;6,7-dimethoxy-3H-quinazolin-4-one;formamide;4-(2-phosphanylethyl)aniline?
2-amino-4,5-dimethoxybenzoic acid;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-N-[4-(2-phosphanylethyl)phenyl]quinazolin-4-amine;6,7-dimethoxy-3H-quinazolin-4-one;formamide;4-(2-phosphanylethyl)aniline has a molecular weight of 1167.59 g/mol, XLogP of 8.82, 15 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5-dimethoxybenzoic acid;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-N-[4-(2-phosphanylethyl)phenyl]quinazolin-4-amine;6,7-dimethoxy-3H-quinazolin-4-one;formamide;4-(2-phosphanylethyl)aniline is sourced from PubChem (CID 159676021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).