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

C17H14ClN3O2 — CID 87481847

IUPAC2-[(2-chloroquinazolin-4-yl)-methylamino]-5-methylbenzoic acid
SMILESCc1ccc(N(C)c2nc(Cl)nc3ccccc23)c(C(=O)O)c1
InChIInChI=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)
InChIKeyVPOMDOPASLEYDU-UHFFFAOYSA-N
MW327.77 g/mol
LogP4.06
Rot. Bonds3

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 Name2-[(2-chloroquinazolin-4-yl)-methylamino]-5-methylbenzoic acid
PubChem CID87481847
Molecular FormulaC17H14ClN3O2
Molecular Weight327.77 g/mol
Exact Mass327.08
IUPAC Name2-[(2-chloroquinazolin-4-yl)-methylamino]-5-methylbenzoic acid
SMILESCc1ccc(N(C)c2nc(Cl)nc3ccccc23)c(C(=O)O)c1
InChIInChI=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)
InChIKeyVPOMDOPASLEYDU-UHFFFAOYSA-N
XLogP4.06
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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).