5-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one

C19H23FN4O4S — CID 135959595

IUPAC5-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(C)c(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c(=O)[nH]1
InChIInChI=1S/C19H23FN4O4S/c1-13-15(19(26)22-14(2)21-13)7-8-18(25)23-9-11-24(12-10-23)29(27,28)17-6-4-3-5-16(17)20/h3-6H,7-12H2,1-2H3,(H,21,22,26)
InChIKeyKCUJAVMJZCKWGQ-UHFFFAOYSA-N
MW422.48 g/mol
LogP0.99
Rot. Bonds5

About 5-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one

5-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one (PubChem CID 135959595) has the molecular formula C19H23FN4O4S and a molecular weight of 422.48 g/mol. Its IUPAC name is 5-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one
PubChem CID135959595
Molecular FormulaC19H23FN4O4S
Molecular Weight422.48 g/mol
Exact Mass422.14
IUPAC Name5-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(C)c(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c(=O)[nH]1
InChIInChI=1S/C19H23FN4O4S/c1-13-15(19(26)22-14(2)21-13)7-8-18(25)23-9-11-24(12-10-23)29(27,28)17-6-4-3-5-16(17)20/h3-6H,7-12H2,1-2H3,(H,21,22,26)
InChIKeyKCUJAVMJZCKWGQ-UHFFFAOYSA-N
XLogP0.99
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one (CID 135959595) is 5-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one is Cc1nc(C)c(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c(=O)[nH]1.
What is the InChIKey of 5-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The InChIKey is KCUJAVMJZCKWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O4S/c1-13-15(19(26)22-14(2)21-13)7-8-18(25)23-9-11-24(12-10-23)29(27,28)17-6-4-3-5-16(17)20/h3-6H,7-12H2,1-2H3,(H,21,22,26).
What are the key properties of 5-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one?
5-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one has a molecular weight of 422.48 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135959595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).