6-chloro-2-ethyl-3-(4-methylpentyl)pyrimidin-4-one

C12H19ClN2O — CID 114584255

IUPAC6-chloro-2-ethyl-3-(4-methylpentyl)pyrimidin-4-one
SMILESCCc1nc(Cl)cc(=O)n1CCCC(C)C
InChIInChI=1S/C12H19ClN2O/c1-4-11-14-10(13)8-12(16)15(11)7-5-6-9(2)3/h8-9H,4-7H2,1-3H3
InChIKeyIEXGKCBVDYEBLX-UHFFFAOYSA-N
MW242.75 g/mol
LogP2.90
Rot. Bonds5

About 6-chloro-2-ethyl-3-(4-methylpentyl)pyrimidin-4-one

6-chloro-2-ethyl-3-(4-methylpentyl)pyrimidin-4-one (PubChem CID 114584255) has the molecular formula C12H19ClN2O and a molecular weight of 242.75 g/mol. Its IUPAC name is 6-chloro-2-ethyl-3-(4-methylpentyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-2-ethyl-3-(4-methylpentyl)pyrimidin-4-one
PubChem CID114584255
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC Name6-chloro-2-ethyl-3-(4-methylpentyl)pyrimidin-4-one
SMILESCCc1nc(Cl)cc(=O)n1CCCC(C)C
InChIInChI=1S/C12H19ClN2O/c1-4-11-14-10(13)8-12(16)15(11)7-5-6-9(2)3/h8-9H,4-7H2,1-3H3
InChIKeyIEXGKCBVDYEBLX-UHFFFAOYSA-N
XLogP2.90
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-ethyl-3-(4-methylpentyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-2-ethyl-3-(4-methylpentyl)pyrimidin-4-one (CID 114584255) is 6-chloro-2-ethyl-3-(4-methylpentyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-2-ethyl-3-(4-methylpentyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-2-ethyl-3-(4-methylpentyl)pyrimidin-4-one is CCc1nc(Cl)cc(=O)n1CCCC(C)C.
What is the InChIKey of 6-chloro-2-ethyl-3-(4-methylpentyl)pyrimidin-4-one?
The InChIKey is IEXGKCBVDYEBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O/c1-4-11-14-10(13)8-12(16)15(11)7-5-6-9(2)3/h8-9H,4-7H2,1-3H3.
What are the key properties of 6-chloro-2-ethyl-3-(4-methylpentyl)pyrimidin-4-one?
6-chloro-2-ethyl-3-(4-methylpentyl)pyrimidin-4-one has a molecular weight of 242.75 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-ethyl-3-(4-methylpentyl)pyrimidin-4-one is sourced from PubChem (CID 114584255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).