4-(3-chloro-4-pyrrolidin-1-ylphenyl)pyrimidine-2-carboxylic acid

C15H14ClN3O2 — CID 134143276

IUPAC4-(3-chloro-4-pyrrolidin-1-ylphenyl)pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nccc(-c2ccc(N3CCCC3)c(Cl)c2)n1
InChIInChI=1S/C15H14ClN3O2/c16-11-9-10(3-4-13(11)19-7-1-2-8-19)12-5-6-17-14(18-12)15(20)21/h3-6,9H,1-2,7-8H2,(H,20,21)
InChIKeyNIXZLLYYADZOCG-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.10
Rot. Bonds3

About 4-(3-chloro-4-pyrrolidin-1-ylphenyl)pyrimidine-2-carboxylic acid

4-(3-chloro-4-pyrrolidin-1-ylphenyl)pyrimidine-2-carboxylic acid (PubChem CID 134143276) has the molecular formula C15H14ClN3O2 and a molecular weight of 303.75 g/mol. Its IUPAC name is 4-(3-chloro-4-pyrrolidin-1-ylphenyl)pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-chloro-4-pyrrolidin-1-ylphenyl)pyrimidine-2-carboxylic acid
PubChem CID134143276
Molecular FormulaC15H14ClN3O2
Molecular Weight303.75 g/mol
Exact Mass303.08
IUPAC Name4-(3-chloro-4-pyrrolidin-1-ylphenyl)pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nccc(-c2ccc(N3CCCC3)c(Cl)c2)n1
InChIInChI=1S/C15H14ClN3O2/c16-11-9-10(3-4-13(11)19-7-1-2-8-19)12-5-6-17-14(18-12)15(20)21/h3-6,9H,1-2,7-8H2,(H,20,21)
InChIKeyNIXZLLYYADZOCG-UHFFFAOYSA-N
XLogP3.10
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.10
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-pyrrolidin-1-ylphenyl)pyrimidine-2-carboxylic acid?
The IUPAC name of 4-(3-chloro-4-pyrrolidin-1-ylphenyl)pyrimidine-2-carboxylic acid (CID 134143276) is 4-(3-chloro-4-pyrrolidin-1-ylphenyl)pyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-(3-chloro-4-pyrrolidin-1-ylphenyl)pyrimidine-2-carboxylic acid?
The canonical SMILES for 4-(3-chloro-4-pyrrolidin-1-ylphenyl)pyrimidine-2-carboxylic acid is O=C(O)c1nccc(-c2ccc(N3CCCC3)c(Cl)c2)n1.
What is the InChIKey of 4-(3-chloro-4-pyrrolidin-1-ylphenyl)pyrimidine-2-carboxylic acid?
The InChIKey is NIXZLLYYADZOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2/c16-11-9-10(3-4-13(11)19-7-1-2-8-19)12-5-6-17-14(18-12)15(20)21/h3-6,9H,1-2,7-8H2,(H,20,21).
What are the key properties of 4-(3-chloro-4-pyrrolidin-1-ylphenyl)pyrimidine-2-carboxylic acid?
4-(3-chloro-4-pyrrolidin-1-ylphenyl)pyrimidine-2-carboxylic acid has a molecular weight of 303.75 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-pyrrolidin-1-ylphenyl)pyrimidine-2-carboxylic acid is sourced from PubChem (CID 134143276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).