2-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one

C18H25FN4O2 — CID 154830592

IUPAC2-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(N2CCN(C(=O)C3CC=CCC3)CC2)[nH]c(=O)c1F
InChIInChI=1S/C18H25FN4O2/c1-12(2)15-14(19)16(24)21-18(20-15)23-10-8-22(9-11-23)17(25)13-6-4-3-5-7-13/h3-4,12-13H,5-11H2,1-2H3,(H,20,21,24)
InChIKeyXKRBOSCFANNXQV-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.04
Rot. Bonds3

About 2-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one

2-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 154830592) has the molecular formula C18H25FN4O2 and a molecular weight of 348.42 g/mol. Its IUPAC name is 2-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one
PubChem CID154830592
Molecular FormulaC18H25FN4O2
Molecular Weight348.42 g/mol
Exact Mass348.20
IUPAC Name2-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(N2CCN(C(=O)C3CC=CCC3)CC2)[nH]c(=O)c1F
InChIInChI=1S/C18H25FN4O2/c1-12(2)15-14(19)16(24)21-18(20-15)23-10-8-22(9-11-23)17(25)13-6-4-3-5-7-13/h3-4,12-13H,5-11H2,1-2H3,(H,20,21,24)
InChIKeyXKRBOSCFANNXQV-UHFFFAOYSA-N
XLogP2.04
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one (CID 154830592) is 2-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc(N2CCN(C(=O)C3CC=CCC3)CC2)[nH]c(=O)c1F.
What is the InChIKey of 2-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is XKRBOSCFANNXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O2/c1-12(2)15-14(19)16(24)21-18(20-15)23-10-8-22(9-11-23)17(25)13-6-4-3-5-7-13/h3-4,12-13H,5-11H2,1-2H3,(H,20,21,24).
What are the key properties of 2-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one?
2-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 348.42 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 154830592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).