2-[(2-chloroquinazolin-4-yl)-methylamino]-5-methylbenzoic acid

C₁₇H₁₄ClN₃O₂ — CID 87481847

About 2-[(2-chloroquinazolin-4-yl)-methylamino]-5-methylbenzoic acid

2-[(2-chloroquinazolin-4-yl)-methylamino]-5-methylbenzoic acid (PubChem CID 87481847) has the molecular formula C₁₇H₁₄ClN₃O₂ and a molecular weight of 327.77 g/mol. Its IUPAC name is 2-[(2-chloroquinazolin-4-yl)-methylamino]-5-methylbenzoic acid.

Molecular Properties

• Compound Name: 2-[(2-chloroquinazolin-4-yl)-methylamino]-5-methylbenzoic acid
• PubChem CID: 87481847
• Molecular Formula: C₁₇H₁₄ClN₃O₂
• Molecular Weight: 327.77 g/mol
• Exact Mass: 327.08
• IUPAC Name: 2-[(2-chloroquinazolin-4-yl)-methylamino]-5-methylbenzoic acid
• SMILES: Cc1ccc(N(C)c2nc(Cl)nc3ccccc23)c(C(=O)O)c1
• InChI: InChI=1S/C17H14ClN3O2/c1-10-7-8-14(12(9-10)16(22)23)21(2)15-11-5-3-4-6-13(11)19-17(18)20-15/h3-9H,1-2H3,(H,22,23)
• InChIKey: VPOMDOPASLEYDU-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 66.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.77
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroquinazolin-4-yl)-methylamino]-5-methylbenzoic acid?

The IUPAC name of 2-[(2-chloroquinazolin-4-yl)-methylamino]-5-methylbenzoic acid (CID 87481847) is 2-[(2-chloroquinazolin-4-yl)-methylamino]-5-methylbenzoic acid.

What is the SMILES notation for 2-[(2-chloroquinazolin-4-yl)-methylamino]-5-methylbenzoic acid?

The canonical SMILES for 2-[(2-chloroquinazolin-4-yl)-methylamino]-5-methylbenzoic acid is Cc1ccc(N(C)c2nc(Cl)nc3ccccc23)c(C(=O)O)c1.

What is the InChIKey of 2-[(2-chloroquinazolin-4-yl)-methylamino]-5-methylbenzoic acid?

The InChIKey is VPOMDOPASLEYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2/c1-10-7-8-14(12(9-10)16(22)23)21(2)15-11-5-3-4-6-13(11)19-17(18)20-15/h3-9H,1-2H3,(H,22,23).

What are the key properties of 2-[(2-chloroquinazolin-4-yl)-methylamino]-5-methylbenzoic acid?

2-[(2-chloroquinazolin-4-yl)-methylamino]-5-methylbenzoic acid has a molecular weight of 327.77 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chloroquinazolin-4-yl)-methylamino]-5-methylbenzoic acid is sourced from PubChem (CID 87481847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 87481847 — identifiers, structure, computed properties (public domain)

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