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

C16H17N3O2 — CID 164612452

IUPAC4-(2-aminopyrimidin-4-yl)-2-cyclopentylbenzoic acid
SMILESNc1nccc(-c2ccc(C(=O)O)c(C3CCCC3)c2)n1
InChIInChI=1S/C16H17N3O2/c17-16-18-8-7-14(19-16)11-5-6-12(15(20)21)13(9-11)10-3-1-2-4-10/h5-10H,1-4H2,(H,20,21)(H2,17,18,19)
InChIKeyUHNUJIBUPPPFFF-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.08
Rot. Bonds3

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

4-(2-aminopyrimidin-4-yl)-2-cyclopentylbenzoic acid (PubChem CID 164612452) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-(2-aminopyrimidin-4-yl)-2-cyclopentylbenzoic acid.

Molecular Properties

Compound Name4-(2-aminopyrimidin-4-yl)-2-cyclopentylbenzoic acid
PubChem CID164612452
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name4-(2-aminopyrimidin-4-yl)-2-cyclopentylbenzoic acid
SMILESNc1nccc(-c2ccc(C(=O)O)c(C3CCCC3)c2)n1
InChIInChI=1S/C16H17N3O2/c17-16-18-8-7-14(19-16)11-5-6-12(15(20)21)13(9-11)10-3-1-2-4-10/h5-10H,1-4H2,(H,20,21)(H2,17,18,19)
InChIKeyUHNUJIBUPPPFFF-UHFFFAOYSA-N
XLogP3.08
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopyrimidin-4-yl)-2-cyclopentylbenzoic acid?
The IUPAC name of 4-(2-aminopyrimidin-4-yl)-2-cyclopentylbenzoic acid (CID 164612452) is 4-(2-aminopyrimidin-4-yl)-2-cyclopentylbenzoic acid.
What is the SMILES notation for 4-(2-aminopyrimidin-4-yl)-2-cyclopentylbenzoic acid?
The canonical SMILES for 4-(2-aminopyrimidin-4-yl)-2-cyclopentylbenzoic acid is Nc1nccc(-c2ccc(C(=O)O)c(C3CCCC3)c2)n1.
What is the InChIKey of 4-(2-aminopyrimidin-4-yl)-2-cyclopentylbenzoic acid?
The InChIKey is UHNUJIBUPPPFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c17-16-18-8-7-14(19-16)11-5-6-12(15(20)21)13(9-11)10-3-1-2-4-10/h5-10H,1-4H2,(H,20,21)(H2,17,18,19).
What are the key properties of 4-(2-aminopyrimidin-4-yl)-2-cyclopentylbenzoic acid?
4-(2-aminopyrimidin-4-yl)-2-cyclopentylbenzoic acid has a molecular weight of 283.33 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopyrimidin-4-yl)-2-cyclopentylbenzoic acid is sourced from PubChem (CID 164612452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).