3-methyl-2-[(2Z,4E)-3,4,5-trimethylhepta-2,4-dien-2-yl]pyrimidin-4-one

C15H22N2O — CID 168999163

IUPAC3-methyl-2-[(2Z,4E)-3,4,5-trimethylhepta-2,4-dien-2-yl]pyrimidin-4-one
SMILESCC/C(C)=C(C)/C(C)=C(/C)c1nccc(=O)n1C
InChIInChI=1S/C15H22N2O/c1-7-10(2)11(3)12(4)13(5)15-16-9-8-14(18)17(15)6/h8-9H,7H2,1-6H3/b11-10+,13-12-
InChIKeyIJEHGCMDSFAXRJ-MRBUWEIXSA-N
MW246.35 g/mol
LogP3.32
Rot. Bonds3

About 3-methyl-2-[(2Z,4E)-3,4,5-trimethylhepta-2,4-dien-2-yl]pyrimidin-4-one

3-methyl-2-[(2Z,4E)-3,4,5-trimethylhepta-2,4-dien-2-yl]pyrimidin-4-one (PubChem CID 168999163) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 3-methyl-2-[(2Z,4E)-3,4,5-trimethylhepta-2,4-dien-2-yl]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-[(2Z,4E)-3,4,5-trimethylhepta-2,4-dien-2-yl]pyrimidin-4-one
PubChem CID168999163
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name3-methyl-2-[(2Z,4E)-3,4,5-trimethylhepta-2,4-dien-2-yl]pyrimidin-4-one
SMILESCC/C(C)=C(C)/C(C)=C(/C)c1nccc(=O)n1C
InChIInChI=1S/C15H22N2O/c1-7-10(2)11(3)12(4)13(5)15-16-9-8-14(18)17(15)6/h8-9H,7H2,1-6H3/b11-10+,13-12-
InChIKeyIJEHGCMDSFAXRJ-MRBUWEIXSA-N
XLogP3.32
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,7-Dimethylpyrido[1,2-a]pyrimidin-4-one
CID 155812076
7-Methyl-4H-pyrido[1,2-a]pyrimidin-4-one
CID 529100
8-Methyl-4H-pyrido[1,2-a]pyrimidin-4-one
CID 529101
4H-Pyrido[1,2-a]pyrimidin-4-one, 9-methyl
CID 529102
2-(diethylamino)-N,N-dimethyl-3H-azepine-5-carboxamide
CID 86151925
3-methyl-2-[(E)-oct-4-en-4-yl]pyrimidin-4-one
CID 102163879
2-(diethylamino)-N,N-diethyl-3H-azepine-6-carboxamide
CID 134989648
(5Z)-1-[(2E)-2-ethenyl-4-fluoro-3-methylpenta-2,4-dienyl]-5-ethylidene-6-prop-1-en-2-yliminopyridin-2-one
CID 144169207
3,9-Dimethylpyrido[1,2-a]pyrimidin-4-one
CID 155811765
3,8-Dimethylpyrido[1,2-a]pyrimidin-4-one
CID 155813677
8-Ethyl-3-methylpyrido[1,2-a]pyrimidin-4-one
CID 155816742
9-Methyl-2-propyl-4H-pyrido[1,2-a]pyrimidin-4-one
CID 12339718

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2Z,4E)-3,4,5-trimethylhepta-2,4-dien-2-yl]pyrimidin-4-one?
The IUPAC name of 3-methyl-2-[(2Z,4E)-3,4,5-trimethylhepta-2,4-dien-2-yl]pyrimidin-4-one (CID 168999163) is 3-methyl-2-[(2Z,4E)-3,4,5-trimethylhepta-2,4-dien-2-yl]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-[(2Z,4E)-3,4,5-trimethylhepta-2,4-dien-2-yl]pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-[(2Z,4E)-3,4,5-trimethylhepta-2,4-dien-2-yl]pyrimidin-4-one is CC/C(C)=C(C)/C(C)=C(/C)c1nccc(=O)n1C.
What is the InChIKey of 3-methyl-2-[(2Z,4E)-3,4,5-trimethylhepta-2,4-dien-2-yl]pyrimidin-4-one?
The InChIKey is IJEHGCMDSFAXRJ-MRBUWEIXSA-N. The full InChI is InChI=1S/C15H22N2O/c1-7-10(2)11(3)12(4)13(5)15-16-9-8-14(18)17(15)6/h8-9H,7H2,1-6H3/b11-10+,13-12-.
What are the key properties of 3-methyl-2-[(2Z,4E)-3,4,5-trimethylhepta-2,4-dien-2-yl]pyrimidin-4-one?
3-methyl-2-[(2Z,4E)-3,4,5-trimethylhepta-2,4-dien-2-yl]pyrimidin-4-one has a molecular weight of 246.35 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2Z,4E)-3,4,5-trimethylhepta-2,4-dien-2-yl]pyrimidin-4-one is sourced from PubChem (CID 168999163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).