4-cyclopropyl-5-fluoro-2-[4-(1-propan-2-ylimidazol-4-yl)sulfonylpiperazin-1-yl]-1H-pyrimidin-6-one

C17H23FN6O3S — CID 154830794

IUPAC4-cyclopropyl-5-fluoro-2-[4-(1-propan-2-ylimidazol-4-yl)sulfonylpiperazin-1-yl]-1H-pyrimidin-6-one
SMILESCC(C)n1cnc(S(=O)(=O)N2CCN(c3nc(C4CC4)c(F)c(=O)[nH]3)CC2)c1
InChIInChI=1S/C17H23FN6O3S/c1-11(2)23-9-13(19-10-23)28(26,27)24-7-5-22(6-8-24)17-20-15(12-3-4-12)14(18)16(25)21-17/h9-12H,3-8H2,1-2H3,(H,20,21,25)
InChIKeyITCPJWBDTBHZNC-UHFFFAOYSA-N
MW410.48 g/mol
LogP1.07
Rot. Bonds5

About 4-cyclopropyl-5-fluoro-2-[4-(1-propan-2-ylimidazol-4-yl)sulfonylpiperazin-1-yl]-1H-pyrimidin-6-one

4-cyclopropyl-5-fluoro-2-[4-(1-propan-2-ylimidazol-4-yl)sulfonylpiperazin-1-yl]-1H-pyrimidin-6-one (PubChem CID 154830794) has the molecular formula C17H23FN6O3S and a molecular weight of 410.48 g/mol. Its IUPAC name is 4-cyclopropyl-5-fluoro-2-[4-(1-propan-2-ylimidazol-4-yl)sulfonylpiperazin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-cyclopropyl-5-fluoro-2-[4-(1-propan-2-ylimidazol-4-yl)sulfonylpiperazin-1-yl]-1H-pyrimidin-6-one
PubChem CID154830794
Molecular FormulaC17H23FN6O3S
Molecular Weight410.48 g/mol
Exact Mass410.15
IUPAC Name4-cyclopropyl-5-fluoro-2-[4-(1-propan-2-ylimidazol-4-yl)sulfonylpiperazin-1-yl]-1H-pyrimidin-6-one
SMILESCC(C)n1cnc(S(=O)(=O)N2CCN(c3nc(C4CC4)c(F)c(=O)[nH]3)CC2)c1
InChIInChI=1S/C17H23FN6O3S/c1-11(2)23-9-13(19-10-23)28(26,27)24-7-5-22(6-8-24)17-20-15(12-3-4-12)14(18)16(25)21-17/h9-12H,3-8H2,1-2H3,(H,20,21,25)
InChIKeyITCPJWBDTBHZNC-UHFFFAOYSA-N
XLogP1.07
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-fluoro-2-[4-(1-propan-2-ylimidazol-4-yl)sulfonylpiperazin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-cyclopropyl-5-fluoro-2-[4-(1-propan-2-ylimidazol-4-yl)sulfonylpiperazin-1-yl]-1H-pyrimidin-6-one (CID 154830794) is 4-cyclopropyl-5-fluoro-2-[4-(1-propan-2-ylimidazol-4-yl)sulfonylpiperazin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-cyclopropyl-5-fluoro-2-[4-(1-propan-2-ylimidazol-4-yl)sulfonylpiperazin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-cyclopropyl-5-fluoro-2-[4-(1-propan-2-ylimidazol-4-yl)sulfonylpiperazin-1-yl]-1H-pyrimidin-6-one is CC(C)n1cnc(S(=O)(=O)N2CCN(c3nc(C4CC4)c(F)c(=O)[nH]3)CC2)c1.
What is the InChIKey of 4-cyclopropyl-5-fluoro-2-[4-(1-propan-2-ylimidazol-4-yl)sulfonylpiperazin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is ITCPJWBDTBHZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN6O3S/c1-11(2)23-9-13(19-10-23)28(26,27)24-7-5-22(6-8-24)17-20-15(12-3-4-12)14(18)16(25)21-17/h9-12H,3-8H2,1-2H3,(H,20,21,25).
What are the key properties of 4-cyclopropyl-5-fluoro-2-[4-(1-propan-2-ylimidazol-4-yl)sulfonylpiperazin-1-yl]-1H-pyrimidin-6-one?
4-cyclopropyl-5-fluoro-2-[4-(1-propan-2-ylimidazol-4-yl)sulfonylpiperazin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 410.48 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-fluoro-2-[4-(1-propan-2-ylimidazol-4-yl)sulfonylpiperazin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 154830794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).