4-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid

C14H16ClN3O3 — CID 79192824

IUPAC4-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESCC(C)c1ncc(Cl)c(C(=O)NC2C=CC(C(=O)O)C2)n1
InChIInChI=1S/C14H16ClN3O3/c1-7(2)12-16-6-10(15)11(18-12)13(19)17-9-4-3-8(5-9)14(20)21/h3-4,6-9H,5H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyKMNWQXMAUQPTIM-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.01
Rot. Bonds4

About 4-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid

4-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79192824) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is 4-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79192824
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Name4-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESCC(C)c1ncc(Cl)c(C(=O)NC2C=CC(C(=O)O)C2)n1
InChIInChI=1S/C14H16ClN3O3/c1-7(2)12-16-6-10(15)11(18-12)13(19)17-9-4-3-8(5-9)14(20)21/h3-4,6-9H,5H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyKMNWQXMAUQPTIM-UHFFFAOYSA-N
XLogP2.01
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid (CID 79192824) is 4-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid is CC(C)c1ncc(Cl)c(C(=O)NC2C=CC(C(=O)O)C2)n1.
What is the InChIKey of 4-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is KMNWQXMAUQPTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-7(2)12-16-6-10(15)11(18-12)13(19)17-9-4-3-8(5-9)14(20)21/h3-4,6-9H,5H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 4-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid?
4-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 309.75 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79192824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).