2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-(2-methoxyprop-2-enyl)-5-(methylamino)pyrimidin-4-one

C16H21N3O2 — CID 170790225

IUPAC2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-(2-methoxyprop-2-enyl)-5-(methylamino)pyrimidin-4-one
SMILESC=C/C(=C\C=C/C)c1ncc(NC)c(=O)n1CC(=C)OC
InChIInChI=1S/C16H21N3O2/c1-6-8-9-13(7-2)15-18-10-14(17-4)16(20)19(15)11-12(3)21-5/h6-10,17H,2-3,11H2,1,4-5H3/b8-6-,13-9+
InChIKeyOYHGYGLHJFUOIY-NGRYOTTMSA-N
MW287.36 g/mol
LogP2.59
Rot. Bonds7

About 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-(2-methoxyprop-2-enyl)-5-(methylamino)pyrimidin-4-one

2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-(2-methoxyprop-2-enyl)-5-(methylamino)pyrimidin-4-one (PubChem CID 170790225) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-(2-methoxyprop-2-enyl)-5-(methylamino)pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-(2-methoxyprop-2-enyl)-5-(methylamino)pyrimidin-4-one
PubChem CID170790225
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-(2-methoxyprop-2-enyl)-5-(methylamino)pyrimidin-4-one
SMILESC=C/C(=C\C=C/C)c1ncc(NC)c(=O)n1CC(=C)OC
InChIInChI=1S/C16H21N3O2/c1-6-8-9-13(7-2)15-18-10-14(17-4)16(20)19(15)11-12(3)21-5/h6-10,17H,2-3,11H2,1,4-5H3/b8-6-,13-9+
InChIKeyOYHGYGLHJFUOIY-NGRYOTTMSA-N
XLogP2.59
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-oxo-1-(2-oxoethyl)pyrimidin-5-yl]-4-phenoxybenzamide
CID 170789618
1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methylbenzene
CID 142152757
1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylimidazole
CID 144631854
7-(4-fluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-methoxy-N-methylquinazolin-4-amine
CID 144501010
5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-dimethylpyrazole
CID 143282225
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methylpyridin-3-ol
CID 89130139
methyl 6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 156715206
1-[4-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(methylamino)quinazolin-6-yl]phenyl]ethanone
CID 144500959
4-[(3E,5Z)-5-methoxyhepta-1,3,5-trien-3-yl]-2-methyl-2,7-naphthyridin-1-one
CID 154672591
6-(2,3-dimethoxyphenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine
CID 144501059
5-(2-ethenylhexa-2,4-dienylsulfonyl)-3-(methoxymethoxy)-1-(methoxymethyl)pyridin-2-one
CID 123616215
ethane;(3E,5Z)-N-[2-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]purin-9-yl]ethyl]hepta-1,3,5-trien-3-amine;methane
CID 142030736

Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-(2-methoxyprop-2-enyl)-5-(methylamino)pyrimidin-4-one?
The IUPAC name of 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-(2-methoxyprop-2-enyl)-5-(methylamino)pyrimidin-4-one (CID 170790225) is 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-(2-methoxyprop-2-enyl)-5-(methylamino)pyrimidin-4-one.
What is the SMILES notation for 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-(2-methoxyprop-2-enyl)-5-(methylamino)pyrimidin-4-one?
The canonical SMILES for 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-(2-methoxyprop-2-enyl)-5-(methylamino)pyrimidin-4-one is C=C/C(=C\C=C/C)c1ncc(NC)c(=O)n1CC(=C)OC.
What is the InChIKey of 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-(2-methoxyprop-2-enyl)-5-(methylamino)pyrimidin-4-one?
The InChIKey is OYHGYGLHJFUOIY-NGRYOTTMSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-6-8-9-13(7-2)15-18-10-14(17-4)16(20)19(15)11-12(3)21-5/h6-10,17H,2-3,11H2,1,4-5H3/b8-6-,13-9+.
What are the key properties of 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-(2-methoxyprop-2-enyl)-5-(methylamino)pyrimidin-4-one?
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-(2-methoxyprop-2-enyl)-5-(methylamino)pyrimidin-4-one has a molecular weight of 287.36 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-(2-methoxyprop-2-enyl)-5-(methylamino)pyrimidin-4-one is sourced from PubChem (CID 170790225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).