3-[(2-cyclopropylpyrimidin-5-yl)methylamino]-5-methylbenzoic acid

C16H17N3O2 — CID 166258611

IUPAC3-[(2-cyclopropylpyrimidin-5-yl)methylamino]-5-methylbenzoic acid
SMILESCc1cc(NCc2cnc(C3CC3)nc2)cc(C(=O)O)c1
InChIInChI=1S/C16H17N3O2/c1-10-4-13(16(20)21)6-14(5-10)17-7-11-8-18-15(19-9-11)12-2-3-12/h4-6,8-9,12,17H,2-3,7H2,1H3,(H,20,21)
InChIKeyGQQPRQHRZRTHSI-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.97
Rot. Bonds5

About 3-[(2-cyclopropylpyrimidin-5-yl)methylamino]-5-methylbenzoic acid

3-[(2-cyclopropylpyrimidin-5-yl)methylamino]-5-methylbenzoic acid (PubChem CID 166258611) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[(2-cyclopropylpyrimidin-5-yl)methylamino]-5-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2-cyclopropylpyrimidin-5-yl)methylamino]-5-methylbenzoic acid
PubChem CID166258611
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name3-[(2-cyclopropylpyrimidin-5-yl)methylamino]-5-methylbenzoic acid
SMILESCc1cc(NCc2cnc(C3CC3)nc2)cc(C(=O)O)c1
InChIInChI=1S/C16H17N3O2/c1-10-4-13(16(20)21)6-14(5-10)17-7-11-8-18-15(19-9-11)12-2-3-12/h4-6,8-9,12,17H,2-3,7H2,1H3,(H,20,21)
InChIKeyGQQPRQHRZRTHSI-UHFFFAOYSA-N
XLogP2.97
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(2-cyclopropylpyrimidin-5-yl)methylamino]-5-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclopropylpyrimidin-5-yl)methylamino]-5-methylbenzoic acid?
The IUPAC name of 3-[(2-cyclopropylpyrimidin-5-yl)methylamino]-5-methylbenzoic acid (CID 166258611) is 3-[(2-cyclopropylpyrimidin-5-yl)methylamino]-5-methylbenzoic acid.
What is the SMILES notation for 3-[(2-cyclopropylpyrimidin-5-yl)methylamino]-5-methylbenzoic acid?
The canonical SMILES for 3-[(2-cyclopropylpyrimidin-5-yl)methylamino]-5-methylbenzoic acid is Cc1cc(NCc2cnc(C3CC3)nc2)cc(C(=O)O)c1.
What is the InChIKey of 3-[(2-cyclopropylpyrimidin-5-yl)methylamino]-5-methylbenzoic acid?
The InChIKey is GQQPRQHRZRTHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-10-4-13(16(20)21)6-14(5-10)17-7-11-8-18-15(19-9-11)12-2-3-12/h4-6,8-9,12,17H,2-3,7H2,1H3,(H,20,21).
What are the key properties of 3-[(2-cyclopropylpyrimidin-5-yl)methylamino]-5-methylbenzoic acid?
3-[(2-cyclopropylpyrimidin-5-yl)methylamino]-5-methylbenzoic acid has a molecular weight of 283.33 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclopropylpyrimidin-5-yl)methylamino]-5-methylbenzoic acid is sourced from PubChem (CID 166258611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).