2-chloro-5-ethenyl-4-methyl-1H-pyrimidin-6-one

C7H7ClN2O — CID 143546233

IUPAC2-chloro-5-ethenyl-4-methyl-1H-pyrimidin-6-one
SMILESC=Cc1c(C)nc(Cl)[nH]c1=O
InChIInChI=1S/C7H7ClN2O/c1-3-5-4(2)9-7(8)10-6(5)11/h3H,1H2,2H3,(H,9,10,11)
InChIKeyHQZPEEVPKNMIBY-UHFFFAOYSA-N
MW170.60 g/mol
LogP1.37
Rot. Bonds1

About 2-chloro-5-ethenyl-4-methyl-1H-pyrimidin-6-one

2-chloro-5-ethenyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 143546233) has the molecular formula C7H7ClN2O and a molecular weight of 170.60 g/mol. Its IUPAC name is 2-chloro-5-ethenyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-chloro-5-ethenyl-4-methyl-1H-pyrimidin-6-one
PubChem CID143546233
Molecular FormulaC7H7ClN2O
Molecular Weight170.60 g/mol
Exact Mass170.02
IUPAC Name2-chloro-5-ethenyl-4-methyl-1H-pyrimidin-6-one
SMILESC=Cc1c(C)nc(Cl)[nH]c1=O
InChIInChI=1S/C7H7ClN2O/c1-3-5-4(2)9-7(8)10-6(5)11/h3H,1H2,2H3,(H,9,10,11)
InChIKeyHQZPEEVPKNMIBY-UHFFFAOYSA-N
XLogP1.37
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.60
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-ethenyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-chloro-5-ethenyl-4-methyl-1H-pyrimidin-6-one (CID 143546233) is 2-chloro-5-ethenyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-chloro-5-ethenyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-chloro-5-ethenyl-4-methyl-1H-pyrimidin-6-one is C=Cc1c(C)nc(Cl)[nH]c1=O.
What is the InChIKey of 2-chloro-5-ethenyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is HQZPEEVPKNMIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O/c1-3-5-4(2)9-7(8)10-6(5)11/h3H,1H2,2H3,(H,9,10,11).
What are the key properties of 2-chloro-5-ethenyl-4-methyl-1H-pyrimidin-6-one?
2-chloro-5-ethenyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 170.60 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-ethenyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 143546233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).