4-butanimidoyl-2-(5-cyclohexyl-2-ethoxyphenyl)-5-(methylamino)-1H-pyrimidin-6-one

C23H32N4O2 — CID 145129183

IUPAC4-butanimidoyl-2-(5-cyclohexyl-2-ethoxyphenyl)-5-(methylamino)-1H-pyrimidin-6-one
SMILES[H]/N=C(\CCC)c1nc(-c2cc(C3CCCCC3)ccc2OCC)[nH]c(=O)c1NC
InChIInChI=1S/C23H32N4O2/c1-4-9-18(24)20-21(25-3)23(28)27-22(26-20)17-14-16(12-13-19(17)29-5-2)15-10-7-6-8-11-15/h12-15,24-25H,4-11H2,1-3H3,(H,26,27,28)/b24-18+
InChIKeyAUUNGSNNDFMAFJ-HKOYGPOVSA-N
MW396.54 g/mol
LogP5.09
Rot. Bonds8

About 4-butanimidoyl-2-(5-cyclohexyl-2-ethoxyphenyl)-5-(methylamino)-1H-pyrimidin-6-one

4-butanimidoyl-2-(5-cyclohexyl-2-ethoxyphenyl)-5-(methylamino)-1H-pyrimidin-6-one (PubChem CID 145129183) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 4-butanimidoyl-2-(5-cyclohexyl-2-ethoxyphenyl)-5-(methylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-butanimidoyl-2-(5-cyclohexyl-2-ethoxyphenyl)-5-(methylamino)-1H-pyrimidin-6-one
PubChem CID145129183
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name4-butanimidoyl-2-(5-cyclohexyl-2-ethoxyphenyl)-5-(methylamino)-1H-pyrimidin-6-one
SMILES[H]/N=C(\CCC)c1nc(-c2cc(C3CCCCC3)ccc2OCC)[nH]c(=O)c1NC
InChIInChI=1S/C23H32N4O2/c1-4-9-18(24)20-21(25-3)23(28)27-22(26-20)17-14-16(12-13-19(17)29-5-2)15-10-7-6-8-11-15/h12-15,24-25H,4-11H2,1-3H3,(H,26,27,28)/b24-18+
InChIKeyAUUNGSNNDFMAFJ-HKOYGPOVSA-N
XLogP5.09
TPSA90.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.54
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]methyl]piperidin-1-yl]acetamide
CID 145129174
1-[[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]methyl]azetidine-3-carboxamide
CID 144690227
2-[4-[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]cyclohex-3-en-1-yl]acetaldehyde
CID 144690230
3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-propoxybenzenesulfonamide
CID 143550859
4-butanimidoyl-2-[2-ethoxy-5-[3-(3-methoxypropyl)azetidin-1-yl]sulfanylphenyl]-5-(methylamino)-1H-pyrimidin-6-one;(1-nitrooxy-7-oxoheptan-2-yl) nitrate
CID 156738899
3-[[1-[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]sulfonylazetidin-3-yl]amino]propyl nitrate;5-[2-ethoxy-5-[3-(3-hydroxypropylamino)azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 167710532
2-[4-[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]phenoxy]piperidin-1-yl]pyrimidine-5-carboxamide
CID 137082104
4-butanimidoyl-2-[[4-(diethylamino)phenyl]methyl]-5-(methylamino)-1H-pyrimidin-6-one
CID 135612241
4,5-diamino-2-(4-cyclopropyl-2-ethoxyphenyl)-1H-pyrimidin-6-one
CID 154661702
N-(2-aminophenyl)-4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide
CID 137176935
4-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]cyclohexane-1-carboxamide
CID 137136961
2-(2-ethoxy-5-fluorophenyl)-3H-quinazolin-4-one
CID 168551059

Frequently Asked Questions

What is the IUPAC name of 4-butanimidoyl-2-(5-cyclohexyl-2-ethoxyphenyl)-5-(methylamino)-1H-pyrimidin-6-one?
The IUPAC name of 4-butanimidoyl-2-(5-cyclohexyl-2-ethoxyphenyl)-5-(methylamino)-1H-pyrimidin-6-one (CID 145129183) is 4-butanimidoyl-2-(5-cyclohexyl-2-ethoxyphenyl)-5-(methylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-butanimidoyl-2-(5-cyclohexyl-2-ethoxyphenyl)-5-(methylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-butanimidoyl-2-(5-cyclohexyl-2-ethoxyphenyl)-5-(methylamino)-1H-pyrimidin-6-one is [H]/N=C(\CCC)c1nc(-c2cc(C3CCCCC3)ccc2OCC)[nH]c(=O)c1NC.
What is the InChIKey of 4-butanimidoyl-2-(5-cyclohexyl-2-ethoxyphenyl)-5-(methylamino)-1H-pyrimidin-6-one?
The InChIKey is AUUNGSNNDFMAFJ-HKOYGPOVSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-4-9-18(24)20-21(25-3)23(28)27-22(26-20)17-14-16(12-13-19(17)29-5-2)15-10-7-6-8-11-15/h12-15,24-25H,4-11H2,1-3H3,(H,26,27,28)/b24-18+.
What are the key properties of 4-butanimidoyl-2-(5-cyclohexyl-2-ethoxyphenyl)-5-(methylamino)-1H-pyrimidin-6-one?
4-butanimidoyl-2-(5-cyclohexyl-2-ethoxyphenyl)-5-(methylamino)-1H-pyrimidin-6-one has a molecular weight of 396.54 g/mol, XLogP of 5.09, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butanimidoyl-2-(5-cyclohexyl-2-ethoxyphenyl)-5-(methylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 145129183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).