2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-6-(1-fluoroprop-2-enyl)-3-methylpyrimidin-4-one

C14H17FN2O — CID 168998773

IUPAC2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-6-(1-fluoroprop-2-enyl)-3-methylpyrimidin-4-one
SMILESC=CC(F)c1cc(=O)n(C)c(/C=C(/C)C(=C)C)n1
InChIInChI=1S/C14H17FN2O/c1-6-11(15)12-8-14(18)17(5)13(16-12)7-10(4)9(2)3/h6-8,11H,1-2H2,3-5H3/b10-7-
InChIKeyGOQNYPDZMDKBIT-YFHOEESVSA-N
MW248.30 g/mol
LogP2.96
Rot. Bonds4

About 2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-6-(1-fluoroprop-2-enyl)-3-methylpyrimidin-4-one

2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-6-(1-fluoroprop-2-enyl)-3-methylpyrimidin-4-one (PubChem CID 168998773) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-6-(1-fluoroprop-2-enyl)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-6-(1-fluoroprop-2-enyl)-3-methylpyrimidin-4-one
PubChem CID168998773
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-6-(1-fluoroprop-2-enyl)-3-methylpyrimidin-4-one
SMILESC=CC(F)c1cc(=O)n(C)c(/C=C(/C)C(=C)C)n1
InChIInChI=1S/C14H17FN2O/c1-6-11(15)12-8-14(18)17(5)13(16-12)7-10(4)9(2)3/h6-8,11H,1-2H2,3-5H3/b10-7-
InChIKeyGOQNYPDZMDKBIT-YFHOEESVSA-N
XLogP2.96
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-6-(1-fluoroprop-2-enyl)-3-methylpyrimidin-4-one with MolForge

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

Launch Full Analysis

Related Compounds

2,8-dimethyl-4H-pyrido[1,2-a]pyrimidin-4-one
CID 4021578
2,7-Dimethylpyrido[1,2-a]pyrimidin-4-one
CID 12369824
4H-Pyrido[1,2-a]pyrimidin-4-one, 2-ethyl-3,6-dimethyl-
CID 3053743
3-Ethyl-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
CID 3053745
3-Ethyl-2,8-dimethylpyrido[1,2-a]pyrimidin-4-one
CID 12527406
3,8-Dimethyl-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
CID 59284023
7-Methyl-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
CID 83401966
8-Methyl-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
CID 83401972
2-Ethyl-7-fluoropyrido[1,2-a]pyrimidin-4-one
CID 118544476
2-(2,2-Dimethylpropyl)-7-fluoropyrido[1,2-a]pyrimidin-4-one
CID 130209616
2-Butyl-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
CID 141214891
2-Ethyl-3,9-difluoro-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 147335907

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-6-(1-fluoroprop-2-enyl)-3-methylpyrimidin-4-one?
The IUPAC name of 2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-6-(1-fluoroprop-2-enyl)-3-methylpyrimidin-4-one (CID 168998773) is 2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-6-(1-fluoroprop-2-enyl)-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-6-(1-fluoroprop-2-enyl)-3-methylpyrimidin-4-one?
The canonical SMILES for 2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-6-(1-fluoroprop-2-enyl)-3-methylpyrimidin-4-one is C=CC(F)c1cc(=O)n(C)c(/C=C(/C)C(=C)C)n1.
What is the InChIKey of 2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-6-(1-fluoroprop-2-enyl)-3-methylpyrimidin-4-one?
The InChIKey is GOQNYPDZMDKBIT-YFHOEESVSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-6-11(15)12-8-14(18)17(5)13(16-12)7-10(4)9(2)3/h6-8,11H,1-2H2,3-5H3/b10-7-.
What are the key properties of 2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-6-(1-fluoroprop-2-enyl)-3-methylpyrimidin-4-one?
2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-6-(1-fluoroprop-2-enyl)-3-methylpyrimidin-4-one has a molecular weight of 248.30 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-6-(1-fluoroprop-2-enyl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 168998773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).