2-[4-[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]cyclohex-3-en-1-yl]acetaldehyde

C25H32N4O3 — CID 144690230

IUPAC2-[4-[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]cyclohex-3-en-1-yl]acetaldehyde
SMILES[H]/N=C(\CCC)c1nc(-c2cc(C3=CCC(CC=O)CC3)ccc2OCC)[nH]c(=O)c1NC
InChIInChI=1S/C25H32N4O3/c1-4-6-20(26)22-23(27-3)25(31)29-24(28-22)19-15-18(11-12-21(19)32-5-2)17-9-7-16(8-10-17)13-14-30/h9,11-12,14-16,26-27H,4-8,10,13H2,1-3H3,(H,28,29,31)/b26-20+
InChIKeyMHAPXXJHNMIXEN-LHLOQNFPSA-N
MW436.56 g/mol
LogP4.82
Rot. Bonds10

About 2-[4-[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]cyclohex-3-en-1-yl]acetaldehyde

2-[4-[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]cyclohex-3-en-1-yl]acetaldehyde (PubChem CID 144690230) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-[4-[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]cyclohex-3-en-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]cyclohex-3-en-1-yl]acetaldehyde
PubChem CID144690230
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name2-[4-[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]cyclohex-3-en-1-yl]acetaldehyde
SMILES[H]/N=C(\CCC)c1nc(-c2cc(C3=CCC(CC=O)CC3)ccc2OCC)[nH]c(=O)c1NC
InChIInChI=1S/C25H32N4O3/c1-4-6-20(26)22-23(27-3)25(31)29-24(28-22)19-15-18(11-12-21(19)32-5-2)17-9-7-16(8-10-17)13-14-30/h9,11-12,14-16,26-27H,4-8,10,13H2,1-3H3,(H,28,29,31)/b26-20+
InChIKeyMHAPXXJHNMIXEN-LHLOQNFPSA-N
XLogP4.82
TPSA107.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]cyclohex-3-en-1-yl]acetaldehyde 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

4-butanimidoyl-2-(5-cyclohexyl-2-ethoxyphenyl)-5-(methylamino)-1H-pyrimidin-6-one
CID 145129183
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
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
4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohex-3-ene-1-carboxylic acid
CID 136959532
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
3-[1-[3-(4-butanimidoyl-6-oxo-1H-pyrimidin-2-yl)-4-ethoxyphenyl]sulfonylazetidin-3-yl]propyl 4-nitrooxybutanoate
CID 167060042
2-(2-ethoxy-5-fluorophenyl)-3H-quinazolin-4-one
CID 168551059
2,3-difluoro-1-propoxy-4-[4-(4-propylcyclohexen-1-yl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-propylcyclohexen-1-yl)phenyl]benzene
CID 142297541

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]cyclohex-3-en-1-yl]acetaldehyde?
The IUPAC name of 2-[4-[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]cyclohex-3-en-1-yl]acetaldehyde (CID 144690230) is 2-[4-[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]cyclohex-3-en-1-yl]acetaldehyde.
What is the SMILES notation for 2-[4-[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]cyclohex-3-en-1-yl]acetaldehyde?
The canonical SMILES for 2-[4-[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]cyclohex-3-en-1-yl]acetaldehyde is [H]/N=C(\CCC)c1nc(-c2cc(C3=CCC(CC=O)CC3)ccc2OCC)[nH]c(=O)c1NC.
What is the InChIKey of 2-[4-[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]cyclohex-3-en-1-yl]acetaldehyde?
The InChIKey is MHAPXXJHNMIXEN-LHLOQNFPSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-4-6-20(26)22-23(27-3)25(31)29-24(28-22)19-15-18(11-12-21(19)32-5-2)17-9-7-16(8-10-17)13-14-30/h9,11-12,14-16,26-27H,4-8,10,13H2,1-3H3,(H,28,29,31)/b26-20+.
What are the key properties of 2-[4-[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]cyclohex-3-en-1-yl]acetaldehyde?
2-[4-[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]cyclohex-3-en-1-yl]acetaldehyde has a molecular weight of 436.56 g/mol, XLogP of 4.82, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]cyclohex-3-en-1-yl]acetaldehyde is sourced from PubChem (CID 144690230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).