4-(3-chloro-4-cyclopentyloxyphenyl)pyrimidine-2-carboxylic acid

C16H15ClN2O3 — CID 134131828

IUPAC4-(3-chloro-4-cyclopentyloxyphenyl)pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nccc(-c2ccc(OC3CCCC3)c(Cl)c2)n1
InChIInChI=1S/C16H15ClN2O3/c17-12-9-10(13-7-8-18-15(19-13)16(20)21)5-6-14(12)22-11-3-1-2-4-11/h5-9,11H,1-4H2,(H,20,21)
InChIKeyHVWHBILVNJBEAO-UHFFFAOYSA-N
MW318.76 g/mol
LogP3.82
Rot. Bonds4

About 4-(3-chloro-4-cyclopentyloxyphenyl)pyrimidine-2-carboxylic acid

4-(3-chloro-4-cyclopentyloxyphenyl)pyrimidine-2-carboxylic acid (PubChem CID 134131828) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is 4-(3-chloro-4-cyclopentyloxyphenyl)pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-chloro-4-cyclopentyloxyphenyl)pyrimidine-2-carboxylic acid
PubChem CID134131828
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Name4-(3-chloro-4-cyclopentyloxyphenyl)pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nccc(-c2ccc(OC3CCCC3)c(Cl)c2)n1
InChIInChI=1S/C16H15ClN2O3/c17-12-9-10(13-7-8-18-15(19-13)16(20)21)5-6-14(12)22-11-3-1-2-4-11/h5-9,11H,1-4H2,(H,20,21)
InChIKeyHVWHBILVNJBEAO-UHFFFAOYSA-N
XLogP3.82
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-cyclopentyloxyphenyl)pyrimidine-2-carboxylic acid?
The IUPAC name of 4-(3-chloro-4-cyclopentyloxyphenyl)pyrimidine-2-carboxylic acid (CID 134131828) is 4-(3-chloro-4-cyclopentyloxyphenyl)pyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-(3-chloro-4-cyclopentyloxyphenyl)pyrimidine-2-carboxylic acid?
The canonical SMILES for 4-(3-chloro-4-cyclopentyloxyphenyl)pyrimidine-2-carboxylic acid is O=C(O)c1nccc(-c2ccc(OC3CCCC3)c(Cl)c2)n1.
What is the InChIKey of 4-(3-chloro-4-cyclopentyloxyphenyl)pyrimidine-2-carboxylic acid?
The InChIKey is HVWHBILVNJBEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c17-12-9-10(13-7-8-18-15(19-13)16(20)21)5-6-14(12)22-11-3-1-2-4-11/h5-9,11H,1-4H2,(H,20,21).
What are the key properties of 4-(3-chloro-4-cyclopentyloxyphenyl)pyrimidine-2-carboxylic acid?
4-(3-chloro-4-cyclopentyloxyphenyl)pyrimidine-2-carboxylic acid has a molecular weight of 318.76 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-cyclopentyloxyphenyl)pyrimidine-2-carboxylic acid is sourced from PubChem (CID 134131828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).