3-(2-cyclobutylideneethyl)-2-phenyl-5-(5-phenylpentylamino)pyrimidin-4-one

C27H31N3O — CID 170789658

IUPAC3-(2-cyclobutylideneethyl)-2-phenyl-5-(5-phenylpentylamino)pyrimidin-4-one
SMILESO=c1c(NCCCCCc2ccccc2)cnc(-c2ccccc2)n1CC=C1CCC1
InChIInChI=1S/C27H31N3O/c31-27-25(28-19-9-3-6-13-22-11-4-1-5-12-22)21-29-26(24-16-7-2-8-17-24)30(27)20-18-23-14-10-15-23/h1-2,4-5,7-8,11-12,16-18,21,28H,3,6,9-10,13-15,19-20H2
InChIKeyZFHGNLSUVBQZLM-UHFFFAOYSA-N
MW413.56 g/mol
LogP5.85
Rot. Bonds10

About 3-(2-cyclobutylideneethyl)-2-phenyl-5-(5-phenylpentylamino)pyrimidin-4-one

3-(2-cyclobutylideneethyl)-2-phenyl-5-(5-phenylpentylamino)pyrimidin-4-one (PubChem CID 170789658) has the molecular formula C27H31N3O and a molecular weight of 413.56 g/mol. Its IUPAC name is 3-(2-cyclobutylideneethyl)-2-phenyl-5-(5-phenylpentylamino)pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-cyclobutylideneethyl)-2-phenyl-5-(5-phenylpentylamino)pyrimidin-4-one
PubChem CID170789658
Molecular FormulaC27H31N3O
Molecular Weight413.56 g/mol
Exact Mass413.25
IUPAC Name3-(2-cyclobutylideneethyl)-2-phenyl-5-(5-phenylpentylamino)pyrimidin-4-one
SMILESO=c1c(NCCCCCc2ccccc2)cnc(-c2ccccc2)n1CC=C1CCC1
InChIInChI=1S/C27H31N3O/c31-27-25(28-19-9-3-6-13-22-11-4-1-5-12-22)21-29-26(24-16-7-2-8-17-24)30(27)20-18-23-14-10-15-23/h1-2,4-5,7-8,11-12,16-18,21,28H,3,6,9-10,13-15,19-20H2
InChIKeyZFHGNLSUVBQZLM-UHFFFAOYSA-N
XLogP5.85
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-cyclobutylideneethyl)-5-(2-phenoxyethylamino)-2-phenylpyrimidin-4-one;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine
CID 170789931
5-[3-(9,9-difluorofluoren-3-yl)propylamino]-2-phenyl-3-prop-2-enylpyrimidin-4-one
CID 170789614
tert-butyl 2-[5-[3-(4-methoxyphenyl)propylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetate
CID 170789760
2-[2-[4-(tert-butylsulfamoylmethoxy)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]acetic acid
CID 170789832
benzyl N-[6-oxo-1-(2-oxoethyl)-2-phenylpyrimidin-5-yl]carbamate
CID 10361338
2-[2-[4-(oxetan-3-yloxy)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
CID 175993486
2-[5-[3-(4-cyclopropylphenyl)propylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetaldehyde;(E)-N,2-dimethyl-3-(4-propan-2-yl-3-pyridinyl)prop-2-en-1-amine
CID 170789470
3-(2-cyclobutylideneethyl)-5-[1-(4-phenoxycyclohexyl)pent-1-enylamino]-2-phenylpyrimidin-4-one;(E)-3-(4-ethyl-3-pyridinyl)-N,2-dimethylprop-2-en-1-amine
CID 170789767
benzyl N-[2-(3-chlorophenyl)-6-oxo-1-(2-oxoethyl)pyrimidin-5-yl]carbamate
CID 15895419
2-[2-[4-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
CID 175993416
2-bromo-N-(4-phenylbutyl)aniline
CID 114333139
5-methyl-2-phenyl-3-prop-2-enylpyrimidin-4-one
CID 142016794

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclobutylideneethyl)-2-phenyl-5-(5-phenylpentylamino)pyrimidin-4-one?
The IUPAC name of 3-(2-cyclobutylideneethyl)-2-phenyl-5-(5-phenylpentylamino)pyrimidin-4-one (CID 170789658) is 3-(2-cyclobutylideneethyl)-2-phenyl-5-(5-phenylpentylamino)pyrimidin-4-one.
What is the SMILES notation for 3-(2-cyclobutylideneethyl)-2-phenyl-5-(5-phenylpentylamino)pyrimidin-4-one?
The canonical SMILES for 3-(2-cyclobutylideneethyl)-2-phenyl-5-(5-phenylpentylamino)pyrimidin-4-one is O=c1c(NCCCCCc2ccccc2)cnc(-c2ccccc2)n1CC=C1CCC1.
What is the InChIKey of 3-(2-cyclobutylideneethyl)-2-phenyl-5-(5-phenylpentylamino)pyrimidin-4-one?
The InChIKey is ZFHGNLSUVBQZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O/c31-27-25(28-19-9-3-6-13-22-11-4-1-5-12-22)21-29-26(24-16-7-2-8-17-24)30(27)20-18-23-14-10-15-23/h1-2,4-5,7-8,11-12,16-18,21,28H,3,6,9-10,13-15,19-20H2.
What are the key properties of 3-(2-cyclobutylideneethyl)-2-phenyl-5-(5-phenylpentylamino)pyrimidin-4-one?
3-(2-cyclobutylideneethyl)-2-phenyl-5-(5-phenylpentylamino)pyrimidin-4-one has a molecular weight of 413.56 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclobutylideneethyl)-2-phenyl-5-(5-phenylpentylamino)pyrimidin-4-one is sourced from PubChem (CID 170789658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).