4-(4-fluorophenyl)-2-methylsulfanyl-1H-pyrimidin-6-one

C11H9FN2OS — CID 135401435

IUPAC4-(4-fluorophenyl)-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(-c2ccc(F)cc2)cc(=O)[nH]1
InChIInChI=1S/C11H9FN2OS/c1-16-11-13-9(6-10(15)14-11)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,13,14,15)
InChIKeyJZUKOJWBPVPCBU-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.30
Rot. Bonds2

About 4-(4-fluorophenyl)-2-methylsulfanyl-1H-pyrimidin-6-one

4-(4-fluorophenyl)-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135401435) has the molecular formula C11H9FN2OS and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID135401435
Molecular FormulaC11H9FN2OS
Molecular Weight236.27 g/mol
Exact Mass236.04
IUPAC Name4-(4-fluorophenyl)-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(-c2ccc(F)cc2)cc(=O)[nH]1
InChIInChI=1S/C11H9FN2OS/c1-16-11-13-9(6-10(15)14-11)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,13,14,15)
InChIKeyJZUKOJWBPVPCBU-UHFFFAOYSA-N
XLogP2.30
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-fluorophenyl)-2-methylsulfanyl-1H-pyrimidin-6-one (CID 135401435) is 4-(4-fluorophenyl)-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-fluorophenyl)-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-fluorophenyl)-2-methylsulfanyl-1H-pyrimidin-6-one is CSc1nc(-c2ccc(F)cc2)cc(=O)[nH]1.
What is the InChIKey of 4-(4-fluorophenyl)-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is JZUKOJWBPVPCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2OS/c1-16-11-13-9(6-10(15)14-11)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,13,14,15).
What are the key properties of 4-(4-fluorophenyl)-2-methylsulfanyl-1H-pyrimidin-6-one?
4-(4-fluorophenyl)-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 236.27 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135401435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).