4-(2-anilinopyrimidin-4-yl)-2-cyclopentylbenzoic acid

C22H21N3O2 — CID 164614684

IUPAC4-(2-anilinopyrimidin-4-yl)-2-cyclopentylbenzoic acid
SMILESO=C(O)c1ccc(-c2ccnc(Nc3ccccc3)n2)cc1C1CCCC1
InChIInChI=1S/C22H21N3O2/c26-21(27)18-11-10-16(14-19(18)15-6-4-5-7-15)20-12-13-23-22(25-20)24-17-8-2-1-3-9-17/h1-3,8-15H,4-7H2,(H,26,27)(H,23,24,25)
InChIKeyGZYIVQMHOULGOR-UHFFFAOYSA-N
MW359.43 g/mol
LogP5.24
Rot. Bonds5

About 4-(2-anilinopyrimidin-4-yl)-2-cyclopentylbenzoic acid

4-(2-anilinopyrimidin-4-yl)-2-cyclopentylbenzoic acid (PubChem CID 164614684) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-(2-anilinopyrimidin-4-yl)-2-cyclopentylbenzoic acid.

Molecular Properties

Compound Name4-(2-anilinopyrimidin-4-yl)-2-cyclopentylbenzoic acid
PubChem CID164614684
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name4-(2-anilinopyrimidin-4-yl)-2-cyclopentylbenzoic acid
SMILESO=C(O)c1ccc(-c2ccnc(Nc3ccccc3)n2)cc1C1CCCC1
InChIInChI=1S/C22H21N3O2/c26-21(27)18-11-10-16(14-19(18)15-6-4-5-7-15)20-12-13-23-22(25-20)24-17-8-2-1-3-9-17/h1-3,8-15H,4-7H2,(H,26,27)(H,23,24,25)
InChIKeyGZYIVQMHOULGOR-UHFFFAOYSA-N
XLogP5.24
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.43
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-anilinopyrimidin-4-yl)-2-cyclopentylbenzoic acid?
The IUPAC name of 4-(2-anilinopyrimidin-4-yl)-2-cyclopentylbenzoic acid (CID 164614684) is 4-(2-anilinopyrimidin-4-yl)-2-cyclopentylbenzoic acid.
What is the SMILES notation for 4-(2-anilinopyrimidin-4-yl)-2-cyclopentylbenzoic acid?
The canonical SMILES for 4-(2-anilinopyrimidin-4-yl)-2-cyclopentylbenzoic acid is O=C(O)c1ccc(-c2ccnc(Nc3ccccc3)n2)cc1C1CCCC1.
What is the InChIKey of 4-(2-anilinopyrimidin-4-yl)-2-cyclopentylbenzoic acid?
The InChIKey is GZYIVQMHOULGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c26-21(27)18-11-10-16(14-19(18)15-6-4-5-7-15)20-12-13-23-22(25-20)24-17-8-2-1-3-9-17/h1-3,8-15H,4-7H2,(H,26,27)(H,23,24,25).
What are the key properties of 4-(2-anilinopyrimidin-4-yl)-2-cyclopentylbenzoic acid?
4-(2-anilinopyrimidin-4-yl)-2-cyclopentylbenzoic acid has a molecular weight of 359.43 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-anilinopyrimidin-4-yl)-2-cyclopentylbenzoic acid is sourced from PubChem (CID 164614684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).