methyl 4-[[(2-amino-5-chloro-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoate

C17H15ClN4O3 — CID 135516843

IUPACmethyl 4-[[(2-amino-5-chloro-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2ccc3nc(N)[nH]c(=O)c3c2Cl)cc1
InChIInChI=1S/C17H15ClN4O3/c1-25-16(24)10-4-2-9(3-5-10)8-20-12-7-6-11-13(14(12)18)15(23)22-17(19)21-11/h2-7,20H,8H2,1H3,(H3,19,21,22,23)
InChIKeyRTRAKHDVUJWOCX-UHFFFAOYSA-N
MW358.79 g/mol
LogP2.56
Rot. Bonds4

About methyl 4-[[(2-amino-5-chloro-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoate

methyl 4-[[(2-amino-5-chloro-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoate (PubChem CID 135516843) has the molecular formula C17H15ClN4O3 and a molecular weight of 358.79 g/mol. Its IUPAC name is methyl 4-[[(2-amino-5-chloro-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2-amino-5-chloro-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoate
PubChem CID135516843
Molecular FormulaC17H15ClN4O3
Molecular Weight358.79 g/mol
Exact Mass358.08
IUPAC Namemethyl 4-[[(2-amino-5-chloro-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2ccc3nc(N)[nH]c(=O)c3c2Cl)cc1
InChIInChI=1S/C17H15ClN4O3/c1-25-16(24)10-4-2-9(3-5-10)8-20-12-7-6-11-13(14(12)18)15(23)22-17(19)21-11/h2-7,20H,8H2,1H3,(H3,19,21,22,23)
InChIKeyRTRAKHDVUJWOCX-UHFFFAOYSA-N
XLogP2.56
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.79
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[(2-amino-5-chloro-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[2-(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate
CID 135405210
methyl 3-amino-4-[(4-fluorophenyl)methylamino]benzoate
CID 46344411
methyl 4-[[(2-chloro-5-phenylquinazolin-4-yl)amino]methyl]benzoate
CID 86670615
methyl 4-chloro-2-[(4-methoxyphenyl)methylamino]-3-methylquinoline-6-carboxylate
CID 156831006
methyl 4-[(2-fluoro-4-methylanilino)methyl]benzoate
CID 28879318
methyl 4-[[(2-methyl-3-pyridinyl)amino]methyl]benzoate
CID 79041701
3-amino-9-[(4-fluoroanilino)methyl]-2H-benzo[f]quinazolin-1-one
CID 135838219
methyl 4-[(4-methoxyanilino)methyl]benzoate;hydrochloride
CID 141308228
methyl 4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl-methylcarbamoyl]benzoate
CID 137150170
methyl 4-[(3,4,5-trifluoroanilino)methyl]benzoate
CID 62809754
methyl 6-[(4-chlorophenyl)methylamino]pyridine-3-carboxylate
CID 146669717
methyl 4-[(4-bromophenyl)methylamino]-3-methylbenzoate
CID 43730509

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2-amino-5-chloro-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(2-amino-5-chloro-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoate (CID 135516843) is methyl 4-[[(2-amino-5-chloro-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(2-amino-5-chloro-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(2-amino-5-chloro-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoate is COC(=O)c1ccc(CNc2ccc3nc(N)[nH]c(=O)c3c2Cl)cc1.
What is the InChIKey of methyl 4-[[(2-amino-5-chloro-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoate?
The InChIKey is RTRAKHDVUJWOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O3/c1-25-16(24)10-4-2-9(3-5-10)8-20-12-7-6-11-13(14(12)18)15(23)22-17(19)21-11/h2-7,20H,8H2,1H3,(H3,19,21,22,23).
What are the key properties of methyl 4-[[(2-amino-5-chloro-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoate?
methyl 4-[[(2-amino-5-chloro-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoate has a molecular weight of 358.79 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2-amino-5-chloro-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoate is sourced from PubChem (CID 135516843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).