6-chloro-3-propan-2-ylpyrimidin-4-one

C7H9ClN2O — CID 114582242

IUPAC6-chloro-3-propan-2-ylpyrimidin-4-one
SMILESCC(C)n1cnc(Cl)cc1=O
InChIInChI=1S/C7H9ClN2O/c1-5(2)10-4-9-6(8)3-7(10)11/h3-5H,1-2H3
InChIKeyODDOEUNZLGNSRC-UHFFFAOYSA-N
MW172.62 g/mol
LogP1.48
Rot. Bonds1

About 6-chloro-3-propan-2-ylpyrimidin-4-one

6-chloro-3-propan-2-ylpyrimidin-4-one (PubChem CID 114582242) has the molecular formula C7H9ClN2O and a molecular weight of 172.62 g/mol. Its IUPAC name is 6-chloro-3-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-propan-2-ylpyrimidin-4-one
PubChem CID114582242
Molecular FormulaC7H9ClN2O
Molecular Weight172.62 g/mol
Exact Mass172.04
IUPAC Name6-chloro-3-propan-2-ylpyrimidin-4-one
SMILESCC(C)n1cnc(Cl)cc1=O
InChIInChI=1S/C7H9ClN2O/c1-5(2)10-4-9-6(8)3-7(10)11/h3-5H,1-2H3
InChIKeyODDOEUNZLGNSRC-UHFFFAOYSA-N
XLogP1.48
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.62
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-propan-2-ylpyrimidin-4-one?
The IUPAC name of 6-chloro-3-propan-2-ylpyrimidin-4-one (CID 114582242) is 6-chloro-3-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 6-chloro-3-propan-2-ylpyrimidin-4-one is CC(C)n1cnc(Cl)cc1=O.
What is the InChIKey of 6-chloro-3-propan-2-ylpyrimidin-4-one?
The InChIKey is ODDOEUNZLGNSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O/c1-5(2)10-4-9-6(8)3-7(10)11/h3-5H,1-2H3.
What are the key properties of 6-chloro-3-propan-2-ylpyrimidin-4-one?
6-chloro-3-propan-2-ylpyrimidin-4-one has a molecular weight of 172.62 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 114582242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).