4-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoic acid

C18H17N3O3 — CID 135815030

IUPAC4-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoic acid
SMILESCc1nc2ccc(CN(C)c3ccc(C(=O)O)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C18H17N3O3/c1-11-19-16-8-3-12(9-15(16)17(22)20-11)10-21(2)14-6-4-13(5-7-14)18(23)24/h3-9H,10H2,1-2H3,(H,23,24)(H,19,20,22)
InChIKeyFJLUXPHUSAETAK-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.57
Rot. Bonds4

About 4-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoic acid

4-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoic acid (PubChem CID 135815030) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 4-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoic acid
PubChem CID135815030
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name4-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoic acid
SMILESCc1nc2ccc(CN(C)c3ccc(C(=O)O)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C18H17N3O3/c1-11-19-16-8-3-12(9-15(16)17(22)20-11)10-21(2)14-6-4-13(5-7-14)18(23)24/h3-9H,10H2,1-2H3,(H,23,24)(H,19,20,22)
InChIKeyFJLUXPHUSAETAK-UHFFFAOYSA-N
XLogP2.57
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoic acid?
The IUPAC name of 4-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoic acid (CID 135815030) is 4-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoic acid.
What is the SMILES notation for 4-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoic acid?
The canonical SMILES for 4-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoic acid is Cc1nc2ccc(CN(C)c3ccc(C(=O)O)cc3)cc2c(=O)[nH]1.
What is the InChIKey of 4-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoic acid?
The InChIKey is FJLUXPHUSAETAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-11-19-16-8-3-12(9-15(16)17(22)20-11)10-21(2)14-6-4-13(5-7-14)18(23)24/h3-9H,10H2,1-2H3,(H,23,24)(H,19,20,22).
What are the key properties of 4-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoic acid?
4-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoic acid has a molecular weight of 323.35 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoic acid is sourced from PubChem (CID 135815030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).