2-chloro-4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid

C26H22ClN3O6 — CID 70148537

IUPAC2-chloro-4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid
SMILESCOc1ccc(CNC(=O)c2ccc3c(c2)c(=O)n(Cc2ccc(C(=O)O)c(Cl)c2)c(=O)n3C)cc1
InChIInChI=1S/C26H22ClN3O6/c1-29-22-10-6-17(23(31)28-13-15-3-7-18(36-2)8-4-15)12-20(22)24(32)30(26(29)35)14-16-5-9-19(25(33)34)21(27)11-16/h3-12H,13-14H2,1-2H3,(H,28,31)(H,33,34)
InChIKeyBFWKAPHZRYWSFN-UHFFFAOYSA-N
MW507.93 g/mol
LogP3.04
Rot. Bonds7

About 2-chloro-4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid

2-chloro-4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid (PubChem CID 70148537) has the molecular formula C26H22ClN3O6 and a molecular weight of 507.93 g/mol. Its IUPAC name is 2-chloro-4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid
PubChem CID70148537
Molecular FormulaC26H22ClN3O6
Molecular Weight507.93 g/mol
Exact Mass507.12
IUPAC Name2-chloro-4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid
SMILESCOc1ccc(CNC(=O)c2ccc3c(c2)c(=O)n(Cc2ccc(C(=O)O)c(Cl)c2)c(=O)n3C)cc1
InChIInChI=1S/C26H22ClN3O6/c1-29-22-10-6-17(23(31)28-13-15-3-7-18(36-2)8-4-15)12-20(22)24(32)30(26(29)35)14-16-5-9-19(25(33)34)21(27)11-16/h3-12H,13-14H2,1-2H3,(H,28,31)(H,33,34)
InChIKeyBFWKAPHZRYWSFN-UHFFFAOYSA-N
XLogP3.04
TPSA119.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.93
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-chloro-4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid with MolForge

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Related Compounds

3-benzyl-N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carboxamide
CID 10181036
2-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]acetic acid
CID 70149214
3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carboxamide
CID 10187024
N-[(4-methoxyphenyl)methyl]-1-methyl-3-(3-methylbut-2-enyl)-2,4-dioxoquinazoline-6-carboxamide
CID 10112057
N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxo-3-(3-phenylpropyl)quinazoline-6-carboxamide
CID 10115305
(E)-4-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]but-2-enoic acid
CID 10137103
3-(cyclopropylmethyl)-N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carboxamide
CID 10200588
tert-butyl-[5-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]-2-pyridinyl]carbamic acid
CID 70148240
[3-(dimethylamino)-2,2-dimethylpropyl] 4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]benzoate
CID 59926355
methyl 4-[[1-ethyl-6-[(4-methoxyphenyl)methylcarbamoyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate
CID 70147886
N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxo-3-[(E)-3-pyridin-3-ylprop-2-enyl]quinazoline-6-carboxamide
CID 10204611
N-[(4-methoxyphenyl)methyl]-4-[(4-methyl-2,3-dioxoquinoxalin-1-yl)methyl]benzamide
CID 50815605

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid?
The IUPAC name of 2-chloro-4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid (CID 70148537) is 2-chloro-4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid is COc1ccc(CNC(=O)c2ccc3c(c2)c(=O)n(Cc2ccc(C(=O)O)c(Cl)c2)c(=O)n3C)cc1.
What is the InChIKey of 2-chloro-4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid?
The InChIKey is BFWKAPHZRYWSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O6/c1-29-22-10-6-17(23(31)28-13-15-3-7-18(36-2)8-4-15)12-20(22)24(32)30(26(29)35)14-16-5-9-19(25(33)34)21(27)11-16/h3-12H,13-14H2,1-2H3,(H,28,31)(H,33,34).
What are the key properties of 2-chloro-4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid?
2-chloro-4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid has a molecular weight of 507.93 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 70148537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).