2-(4-chloroanilino)-4-propyl-1H-pyrimidin-6-one

C13H14ClN3O — CID 135472778

IUPAC2-(4-chloroanilino)-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H14ClN3O/c1-2-3-11-8-12(18)17-13(16-11)15-10-6-4-9(14)5-7-10/h4-8H,2-3H2,1H3,(H2,15,16,17,18)
InChIKeyMKDXLMFSNDULMT-UHFFFAOYSA-N
MW263.73 g/mol
LogP3.12
Rot. Bonds4

About 2-(4-chloroanilino)-4-propyl-1H-pyrimidin-6-one

2-(4-chloroanilino)-4-propyl-1H-pyrimidin-6-one (PubChem CID 135472778) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is 2-(4-chloroanilino)-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-chloroanilino)-4-propyl-1H-pyrimidin-6-one
PubChem CID135472778
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name2-(4-chloroanilino)-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H14ClN3O/c1-2-3-11-8-12(18)17-13(16-11)15-10-6-4-9(14)5-7-10/h4-8H,2-3H2,1H3,(H2,15,16,17,18)
InChIKeyMKDXLMFSNDULMT-UHFFFAOYSA-N
XLogP3.12
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-chloroanilino)-4-propyl-1H-pyrimidin-6-one (CID 135472778) is 2-(4-chloroanilino)-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-chloroanilino)-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-chloroanilino)-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-(4-chloroanilino)-4-propyl-1H-pyrimidin-6-one?
The InChIKey is MKDXLMFSNDULMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-2-3-11-8-12(18)17-13(16-11)15-10-6-4-9(14)5-7-10/h4-8H,2-3H2,1H3,(H2,15,16,17,18).
What are the key properties of 2-(4-chloroanilino)-4-propyl-1H-pyrimidin-6-one?
2-(4-chloroanilino)-4-propyl-1H-pyrimidin-6-one has a molecular weight of 263.73 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135472778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).