1-[(2-chloropyrimidin-4-yl)methyl]-3-methylimidazol-2-one

C9H9ClN4O — CID 130536283

IUPAC1-[(2-chloropyrimidin-4-yl)methyl]-3-methylimidazol-2-one
SMILESCn1ccn(Cc2ccnc(Cl)n2)c1=O
InChIInChI=1S/C9H9ClN4O/c1-13-4-5-14(9(13)15)6-7-2-3-11-8(10)12-7/h2-5H,6H2,1H3
InChIKeyBQCVYVFCDMTJOS-UHFFFAOYSA-N
MW224.65 g/mol
LogP0.68
Rot. Bonds2

About 1-[(2-chloropyrimidin-4-yl)methyl]-3-methylimidazol-2-one

1-[(2-chloropyrimidin-4-yl)methyl]-3-methylimidazol-2-one (PubChem CID 130536283) has the molecular formula C9H9ClN4O and a molecular weight of 224.65 g/mol. Its IUPAC name is 1-[(2-chloropyrimidin-4-yl)methyl]-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-[(2-chloropyrimidin-4-yl)methyl]-3-methylimidazol-2-one
PubChem CID130536283
Molecular FormulaC9H9ClN4O
Molecular Weight224.65 g/mol
Exact Mass224.05
IUPAC Name1-[(2-chloropyrimidin-4-yl)methyl]-3-methylimidazol-2-one
SMILESCn1ccn(Cc2ccnc(Cl)n2)c1=O
InChIInChI=1S/C9H9ClN4O/c1-13-4-5-14(9(13)15)6-7-2-3-11-8(10)12-7/h2-5H,6H2,1H3
InChIKeyBQCVYVFCDMTJOS-UHFFFAOYSA-N
XLogP0.68
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloropyrimidin-4-yl)methyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[(2-chloropyrimidin-4-yl)methyl]-3-methylimidazol-2-one (CID 130536283) is 1-[(2-chloropyrimidin-4-yl)methyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[(2-chloropyrimidin-4-yl)methyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[(2-chloropyrimidin-4-yl)methyl]-3-methylimidazol-2-one is Cn1ccn(Cc2ccnc(Cl)n2)c1=O.
What is the InChIKey of 1-[(2-chloropyrimidin-4-yl)methyl]-3-methylimidazol-2-one?
The InChIKey is BQCVYVFCDMTJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O/c1-13-4-5-14(9(13)15)6-7-2-3-11-8(10)12-7/h2-5H,6H2,1H3.
What are the key properties of 1-[(2-chloropyrimidin-4-yl)methyl]-3-methylimidazol-2-one?
1-[(2-chloropyrimidin-4-yl)methyl]-3-methylimidazol-2-one has a molecular weight of 224.65 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloropyrimidin-4-yl)methyl]-3-methylimidazol-2-one is sourced from PubChem (CID 130536283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).