2-[2-methyl-6-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-4-yl]benzoic acid

C19H23N3O2 — CID 118740401

IUPAC2-[2-methyl-6-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-4-yl]benzoic acid
SMILESCc1nc(-c2ccccc2C(=O)O)cc(C2CCN(C(C)C)C2)n1
InChIInChI=1S/C19H23N3O2/c1-12(2)22-9-8-14(11-22)17-10-18(21-13(3)20-17)15-6-4-5-7-16(15)19(23)24/h4-7,10,12,14H,8-9,11H2,1-3H3,(H,23,24)
InChIKeyAYFMRODFMJCJES-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.35
Rot. Bonds4

About 2-[2-methyl-6-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-4-yl]benzoic acid

2-[2-methyl-6-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-4-yl]benzoic acid (PubChem CID 118740401) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-[2-methyl-6-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[2-methyl-6-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-4-yl]benzoic acid
PubChem CID118740401
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name2-[2-methyl-6-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-4-yl]benzoic acid
SMILESCc1nc(-c2ccccc2C(=O)O)cc(C2CCN(C(C)C)C2)n1
InChIInChI=1S/C19H23N3O2/c1-12(2)22-9-8-14(11-22)17-10-18(21-13(3)20-17)15-6-4-5-7-16(15)19(23)24/h4-7,10,12,14H,8-9,11H2,1-3H3,(H,23,24)
InChIKeyAYFMRODFMJCJES-UHFFFAOYSA-N
XLogP3.35
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-methyl-6-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-4-yl]benzoic 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 2-[2-methyl-6-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-[2-methyl-6-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-4-yl]benzoic acid (CID 118740401) is 2-[2-methyl-6-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-[2-methyl-6-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-[2-methyl-6-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-4-yl]benzoic acid is Cc1nc(-c2ccccc2C(=O)O)cc(C2CCN(C(C)C)C2)n1.
What is the InChIKey of 2-[2-methyl-6-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-4-yl]benzoic acid?
The InChIKey is AYFMRODFMJCJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-12(2)22-9-8-14(11-22)17-10-18(21-13(3)20-17)15-6-4-5-7-16(15)19(23)24/h4-7,10,12,14H,8-9,11H2,1-3H3,(H,23,24).
What are the key properties of 2-[2-methyl-6-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-4-yl]benzoic acid?
2-[2-methyl-6-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-4-yl]benzoic acid has a molecular weight of 325.41 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-6-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 118740401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).