4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid

C15H10ClFN4O2 — CID 22713625

IUPAC4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESNc1ncc(-c2cccc(Cl)c2F)c(-c2c[nH]c(C(=O)O)c2)n1
InChIInChI=1S/C15H10ClFN4O2/c16-10-3-1-2-8(12(10)17)9-6-20-15(18)21-13(9)7-4-11(14(22)23)19-5-7/h1-6,19H,(H,22,23)(H2,18,20,21)
InChIKeyRKGWAMBHOHOGLI-UHFFFAOYSA-N
MW332.72 g/mol
LogP3.21
Rot. Bonds3

About 4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid

4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid (PubChem CID 22713625) has the molecular formula C15H10ClFN4O2 and a molecular weight of 332.72 g/mol. Its IUPAC name is 4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid
PubChem CID22713625
Molecular FormulaC15H10ClFN4O2
Molecular Weight332.72 g/mol
Exact Mass332.05
IUPAC Name4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESNc1ncc(-c2cccc(Cl)c2F)c(-c2c[nH]c(C(=O)O)c2)n1
InChIInChI=1S/C15H10ClFN4O2/c16-10-3-1-2-8(12(10)17)9-6-20-15(18)21-13(9)7-4-11(14(22)23)19-5-7/h1-6,19H,(H,22,23)(H2,18,20,21)
InChIKeyRKGWAMBHOHOGLI-UHFFFAOYSA-N
XLogP3.21
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.72
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid (CID 22713625) is 4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid is Nc1ncc(-c2cccc(Cl)c2F)c(-c2c[nH]c(C(=O)O)c2)n1.
What is the InChIKey of 4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is RKGWAMBHOHOGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFN4O2/c16-10-3-1-2-8(12(10)17)9-6-20-15(18)21-13(9)7-4-11(14(22)23)19-5-7/h1-6,19H,(H,22,23)(H2,18,20,21).
What are the key properties of 4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid?
4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 332.72 g/mol, XLogP of 3.21, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 22713625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).