5-chloro-3-methylpyrimidin-4-one

C5H5ClN2O — CID 121231875

IUPAC5-chloro-3-methylpyrimidin-4-one
SMILESCn1cncc(Cl)c1=O
InChIInChI=1S/C5H5ClN2O/c1-8-3-7-2-4(6)5(8)9/h2-3H,1H3
InChIKeyXPRFCPOSLJJFQG-UHFFFAOYSA-N
MW144.56 g/mol
LogP0.43
Rot. Bonds

About 5-chloro-3-methylpyrimidin-4-one

5-chloro-3-methylpyrimidin-4-one (PubChem CID 121231875) has the molecular formula C5H5ClN2O and a molecular weight of 144.56 g/mol. Its IUPAC name is 5-chloro-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-chloro-3-methylpyrimidin-4-one
PubChem CID121231875
Molecular FormulaC5H5ClN2O
Molecular Weight144.56 g/mol
Exact Mass144.01
IUPAC Name5-chloro-3-methylpyrimidin-4-one
SMILESCn1cncc(Cl)c1=O
InChIInChI=1S/C5H5ClN2O/c1-8-3-7-2-4(6)5(8)9/h2-3H,1H3
InChIKeyXPRFCPOSLJJFQG-UHFFFAOYSA-N
XLogP0.43
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.56
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methylpyrimidin-4-one?
The IUPAC name of 5-chloro-3-methylpyrimidin-4-one (CID 121231875) is 5-chloro-3-methylpyrimidin-4-one.
What is the SMILES notation for 5-chloro-3-methylpyrimidin-4-one?
The canonical SMILES for 5-chloro-3-methylpyrimidin-4-one is Cn1cncc(Cl)c1=O.
What is the InChIKey of 5-chloro-3-methylpyrimidin-4-one?
The InChIKey is XPRFCPOSLJJFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClN2O/c1-8-3-7-2-4(6)5(8)9/h2-3H,1H3.
What are the key properties of 5-chloro-3-methylpyrimidin-4-one?
5-chloro-3-methylpyrimidin-4-one has a molecular weight of 144.56 g/mol, XLogP of 0.43, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methylpyrimidin-4-one is sourced from PubChem (CID 121231875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).