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

C7H9ClN2O — CID 135703381

IUPAC5-chloro-2-ethyl-4-methyl-1H-pyrimidin-6-one
SMILESCCc1nc(C)c(Cl)c(=O)[nH]1
InChIInChI=1S/C7H9ClN2O/c1-3-5-9-4(2)6(8)7(11)10-5/h3H2,1-2H3,(H,9,10,11)
InChIKeyMCLLGBAFMGWCML-UHFFFAOYSA-N
MW172.61 g/mol
LogP1.29
Rot. Bonds1

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

5-chloro-2-ethyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 135703381) has the molecular formula C7H9ClN2O and a molecular weight of 172.61 g/mol. Its IUPAC name is 5-chloro-2-ethyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-2-ethyl-4-methyl-1H-pyrimidin-6-one
PubChem CID135703381
Molecular FormulaC7H9ClN2O
Molecular Weight172.61 g/mol
Exact Mass172.04
IUPAC Name5-chloro-2-ethyl-4-methyl-1H-pyrimidin-6-one
SMILESCCc1nc(C)c(Cl)c(=O)[nH]1
InChIInChI=1S/C7H9ClN2O/c1-3-5-9-4(2)6(8)7(11)10-5/h3H2,1-2H3,(H,9,10,11)
InChIKeyMCLLGBAFMGWCML-UHFFFAOYSA-N
XLogP1.29
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.61
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-ethyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-2-ethyl-4-methyl-1H-pyrimidin-6-one (CID 135703381) is 5-chloro-2-ethyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-2-ethyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-2-ethyl-4-methyl-1H-pyrimidin-6-one is CCc1nc(C)c(Cl)c(=O)[nH]1.
What is the InChIKey of 5-chloro-2-ethyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is MCLLGBAFMGWCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O/c1-3-5-9-4(2)6(8)7(11)10-5/h3H2,1-2H3,(H,9,10,11).
What are the key properties of 5-chloro-2-ethyl-4-methyl-1H-pyrimidin-6-one?
5-chloro-2-ethyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 172.61 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-ethyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135703381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).