1-[3-[(Z)-butylideneamino]-6-(4-fluorophenyl)-2-methylidenepyrimidin-4-yl]-4-methylpiperidin-4-ol

C21H27FN4O — CID 178156498

IUPAC1-[3-[(Z)-butylideneamino]-6-(4-fluorophenyl)-2-methylidenepyrimidin-4-yl]-4-methylpiperidin-4-ol
SMILESC=C1N=C(c2ccc(F)cc2)C=C(N2CCC(C)(O)CC2)N1/N=C\CCC
InChIInChI=1S/C21H27FN4O/c1-4-5-12-23-26-16(2)24-19(17-6-8-18(22)9-7-17)15-20(26)25-13-10-21(3,27)11-14-25/h6-9,12,15,27H,2,4-5,10-11,13-14H2,1,3H3/b23-12-
InChIKeyKPIZKZUYUKMMDL-FMCGGJTJSA-N
MW370.47 g/mol
LogP3.88
Rot. Bonds5

About 1-[3-[(Z)-butylideneamino]-6-(4-fluorophenyl)-2-methylidenepyrimidin-4-yl]-4-methylpiperidin-4-ol

1-[3-[(Z)-butylideneamino]-6-(4-fluorophenyl)-2-methylidenepyrimidin-4-yl]-4-methylpiperidin-4-ol (PubChem CID 178156498) has the molecular formula C21H27FN4O and a molecular weight of 370.47 g/mol. Its IUPAC name is 1-[3-[(Z)-butylideneamino]-6-(4-fluorophenyl)-2-methylidenepyrimidin-4-yl]-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-[3-[(Z)-butylideneamino]-6-(4-fluorophenyl)-2-methylidenepyrimidin-4-yl]-4-methylpiperidin-4-ol
PubChem CID178156498
Molecular FormulaC21H27FN4O
Molecular Weight370.47 g/mol
Exact Mass370.22
IUPAC Name1-[3-[(Z)-butylideneamino]-6-(4-fluorophenyl)-2-methylidenepyrimidin-4-yl]-4-methylpiperidin-4-ol
SMILESC=C1N=C(c2ccc(F)cc2)C=C(N2CCC(C)(O)CC2)N1/N=C\CCC
InChIInChI=1S/C21H27FN4O/c1-4-5-12-23-26-16(2)24-19(17-6-8-18(22)9-7-17)15-20(26)25-13-10-21(3,27)11-14-25/h6-9,12,15,27H,2,4-5,10-11,13-14H2,1,3H3/b23-12-
InChIKeyKPIZKZUYUKMMDL-FMCGGJTJSA-N
XLogP3.88
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[3-[(Z)-butylideneamino]-6-(4-fluorophenyl)-2-methylidenepyrimidin-4-yl]-4-methylpiperidin-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(Z)-butylideneamino]-6-(4-fluorophenyl)-2-methylidenepyrimidin-4-yl]-4-methylpiperidin-4-ol?
The IUPAC name of 1-[3-[(Z)-butylideneamino]-6-(4-fluorophenyl)-2-methylidenepyrimidin-4-yl]-4-methylpiperidin-4-ol (CID 178156498) is 1-[3-[(Z)-butylideneamino]-6-(4-fluorophenyl)-2-methylidenepyrimidin-4-yl]-4-methylpiperidin-4-ol.
What is the SMILES notation for 1-[3-[(Z)-butylideneamino]-6-(4-fluorophenyl)-2-methylidenepyrimidin-4-yl]-4-methylpiperidin-4-ol?
The canonical SMILES for 1-[3-[(Z)-butylideneamino]-6-(4-fluorophenyl)-2-methylidenepyrimidin-4-yl]-4-methylpiperidin-4-ol is C=C1N=C(c2ccc(F)cc2)C=C(N2CCC(C)(O)CC2)N1/N=C\CCC.
What is the InChIKey of 1-[3-[(Z)-butylideneamino]-6-(4-fluorophenyl)-2-methylidenepyrimidin-4-yl]-4-methylpiperidin-4-ol?
The InChIKey is KPIZKZUYUKMMDL-FMCGGJTJSA-N. The full InChI is InChI=1S/C21H27FN4O/c1-4-5-12-23-26-16(2)24-19(17-6-8-18(22)9-7-17)15-20(26)25-13-10-21(3,27)11-14-25/h6-9,12,15,27H,2,4-5,10-11,13-14H2,1,3H3/b23-12-.
What are the key properties of 1-[3-[(Z)-butylideneamino]-6-(4-fluorophenyl)-2-methylidenepyrimidin-4-yl]-4-methylpiperidin-4-ol?
1-[3-[(Z)-butylideneamino]-6-(4-fluorophenyl)-2-methylidenepyrimidin-4-yl]-4-methylpiperidin-4-ol has a molecular weight of 370.47 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(Z)-butylideneamino]-6-(4-fluorophenyl)-2-methylidenepyrimidin-4-yl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 178156498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).