5-chloro-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one

C11H9ClFN3O — CID 91086612

IUPAC5-chloro-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one
SMILESCNc1ncn(-c2ccc(F)cc2)c(=O)c1Cl
InChIInChI=1S/C11H9ClFN3O/c1-14-10-9(12)11(17)16(6-15-10)8-4-2-7(13)3-5-8/h2-6,14H,1H3
InChIKeyDHMQFFLYMQSIKH-UHFFFAOYSA-N
MW253.66 g/mol
LogP2.07
Rot. Bonds2

About 5-chloro-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one

5-chloro-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one (PubChem CID 91086612) has the molecular formula C11H9ClFN3O and a molecular weight of 253.66 g/mol. Its IUPAC name is 5-chloro-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one.

Molecular Properties

Compound Name5-chloro-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one
PubChem CID91086612
Molecular FormulaC11H9ClFN3O
Molecular Weight253.66 g/mol
Exact Mass253.04
IUPAC Name5-chloro-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one
SMILESCNc1ncn(-c2ccc(F)cc2)c(=O)c1Cl
InChIInChI=1S/C11H9ClFN3O/c1-14-10-9(12)11(17)16(6-15-10)8-4-2-7(13)3-5-8/h2-6,14H,1H3
InChIKeyDHMQFFLYMQSIKH-UHFFFAOYSA-N
XLogP2.07
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.66
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one?
The IUPAC name of 5-chloro-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one (CID 91086612) is 5-chloro-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one.
What is the SMILES notation for 5-chloro-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one?
The canonical SMILES for 5-chloro-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one is CNc1ncn(-c2ccc(F)cc2)c(=O)c1Cl.
What is the InChIKey of 5-chloro-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one?
The InChIKey is DHMQFFLYMQSIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFN3O/c1-14-10-9(12)11(17)16(6-15-10)8-4-2-7(13)3-5-8/h2-6,14H,1H3.
What are the key properties of 5-chloro-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one?
5-chloro-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one has a molecular weight of 253.66 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one is sourced from PubChem (CID 91086612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).