5-ethyl-2-methyl-4-[[(7E,9Z)-7-methyldodeca-7,9,11-trien-3-yl]amino]-1H-pyrimidin-6-one

C20H31N3O — CID 155112261

IUPAC5-ethyl-2-methyl-4-[[(7E,9Z)-7-methyldodeca-7,9,11-trien-3-yl]amino]-1H-pyrimidin-6-one
SMILESC=C/C=C\C=C(/C)CCCC(CC)Nc1nc(C)[nH]c(=O)c1CC
InChIInChI=1S/C20H31N3O/c1-6-9-10-12-15(4)13-11-14-17(7-2)23-19-18(8-3)20(24)22-16(5)21-19/h6,9-10,12,17H,1,7-8,11,13-14H2,2-5H3,(H2,21,22,23,24)/b10-9-,15-12+
InChIKeyIIHUTRJPZIWJOI-IFBDVHKASA-N
MW329.49 g/mol
LogP4.69
Rot. Bonds10

About 5-ethyl-2-methyl-4-[[(7E,9Z)-7-methyldodeca-7,9,11-trien-3-yl]amino]-1H-pyrimidin-6-one

5-ethyl-2-methyl-4-[[(7E,9Z)-7-methyldodeca-7,9,11-trien-3-yl]amino]-1H-pyrimidin-6-one (PubChem CID 155112261) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is 5-ethyl-2-methyl-4-[[(7E,9Z)-7-methyldodeca-7,9,11-trien-3-yl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-ethyl-2-methyl-4-[[(7E,9Z)-7-methyldodeca-7,9,11-trien-3-yl]amino]-1H-pyrimidin-6-one
PubChem CID155112261
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name5-ethyl-2-methyl-4-[[(7E,9Z)-7-methyldodeca-7,9,11-trien-3-yl]amino]-1H-pyrimidin-6-one
SMILESC=C/C=C\C=C(/C)CCCC(CC)Nc1nc(C)[nH]c(=O)c1CC
InChIInChI=1S/C20H31N3O/c1-6-9-10-12-15(4)13-11-14-17(7-2)23-19-18(8-3)20(24)22-16(5)21-19/h6,9-10,12,17H,1,7-8,11,13-14H2,2-5H3,(H2,21,22,23,24)/b10-9-,15-12+
InChIKeyIIHUTRJPZIWJOI-IFBDVHKASA-N
XLogP4.69
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-methyl-4-[[(7E,9Z)-7-methyldodeca-7,9,11-trien-3-yl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-ethyl-2-methyl-4-[[(7E,9Z)-7-methyldodeca-7,9,11-trien-3-yl]amino]-1H-pyrimidin-6-one (CID 155112261) is 5-ethyl-2-methyl-4-[[(7E,9Z)-7-methyldodeca-7,9,11-trien-3-yl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-ethyl-2-methyl-4-[[(7E,9Z)-7-methyldodeca-7,9,11-trien-3-yl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-ethyl-2-methyl-4-[[(7E,9Z)-7-methyldodeca-7,9,11-trien-3-yl]amino]-1H-pyrimidin-6-one is C=C/C=C\C=C(/C)CCCC(CC)Nc1nc(C)[nH]c(=O)c1CC.
What is the InChIKey of 5-ethyl-2-methyl-4-[[(7E,9Z)-7-methyldodeca-7,9,11-trien-3-yl]amino]-1H-pyrimidin-6-one?
The InChIKey is IIHUTRJPZIWJOI-IFBDVHKASA-N. The full InChI is InChI=1S/C20H31N3O/c1-6-9-10-12-15(4)13-11-14-17(7-2)23-19-18(8-3)20(24)22-16(5)21-19/h6,9-10,12,17H,1,7-8,11,13-14H2,2-5H3,(H2,21,22,23,24)/b10-9-,15-12+.
What are the key properties of 5-ethyl-2-methyl-4-[[(7E,9Z)-7-methyldodeca-7,9,11-trien-3-yl]amino]-1H-pyrimidin-6-one?
5-ethyl-2-methyl-4-[[(7E,9Z)-7-methyldodeca-7,9,11-trien-3-yl]amino]-1H-pyrimidin-6-one has a molecular weight of 329.49 g/mol, XLogP of 4.69, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-methyl-4-[[(7E,9Z)-7-methyldodeca-7,9,11-trien-3-yl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 155112261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).