2-[1-[[3-amino-4-[(E)-3-(cyclobutylmethylamino)-2-methylprop-1-enyl]phenyl]methylamino]ethenyl]pyrido[1,2-a]pyrimidin-4-one

C26H31N5O — CID 166154074

IUPAC2-[1-[[3-amino-4-[(E)-3-(cyclobutylmethylamino)-2-methylprop-1-enyl]phenyl]methylamino]ethenyl]pyrido[1,2-a]pyrimidin-4-one
SMILESC=C(NCc1ccc(/C=C(\C)CNCC2CCC2)c(N)c1)c1cc(=O)n2ccccc2n1
InChIInChI=1S/C26H31N5O/c1-18(15-28-16-20-6-5-7-20)12-22-10-9-21(13-23(22)27)17-29-19(2)24-14-26(32)31-11-4-3-8-25(31)30-24/h3-4,8-14,20,28-29H,2,5-7,15-17,27H2,1H3/b18-12+
InChIKeyVEXXLUMMHHZRAP-LDADJPATSA-N
MW429.57 g/mol
LogP3.83
Rot. Bonds9

About 2-[1-[[3-amino-4-[(E)-3-(cyclobutylmethylamino)-2-methylprop-1-enyl]phenyl]methylamino]ethenyl]pyrido[1,2-a]pyrimidin-4-one

2-[1-[[3-amino-4-[(E)-3-(cyclobutylmethylamino)-2-methylprop-1-enyl]phenyl]methylamino]ethenyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 166154074) has the molecular formula C26H31N5O and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-[1-[[3-amino-4-[(E)-3-(cyclobutylmethylamino)-2-methylprop-1-enyl]phenyl]methylamino]ethenyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-[[3-amino-4-[(E)-3-(cyclobutylmethylamino)-2-methylprop-1-enyl]phenyl]methylamino]ethenyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID166154074
Molecular FormulaC26H31N5O
Molecular Weight429.57 g/mol
Exact Mass429.25
IUPAC Name2-[1-[[3-amino-4-[(E)-3-(cyclobutylmethylamino)-2-methylprop-1-enyl]phenyl]methylamino]ethenyl]pyrido[1,2-a]pyrimidin-4-one
SMILESC=C(NCc1ccc(/C=C(\C)CNCC2CCC2)c(N)c1)c1cc(=O)n2ccccc2n1
InChIInChI=1S/C26H31N5O/c1-18(15-28-16-20-6-5-7-20)12-22-10-9-21(13-23(22)27)17-29-19(2)24-14-26(32)31-11-4-3-8-25(31)30-24/h3-4,8-14,20,28-29H,2,5-7,15-17,27H2,1H3/b18-12+
InChIKeyVEXXLUMMHHZRAP-LDADJPATSA-N
XLogP3.83
TPSA84.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[(3-cyclobutylpropanoylamino)methyl]-1H-indol-6-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
CID 175384488
N-[[6-[[cyclohexyl(formyl)amino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
CID 155167728
N-[[2-(methyliminomethyl)-1H-indol-6-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
CID 166154078
N-[[2-(methylaminomethyl)-1H-indol-6-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
CID 156748917
N-[[6-[[(2,2-dimethylcyclopropyl)methylamino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
CID 155167361
2-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60672566
2-[(cyclohex-3-en-1-ylmethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 62670561
N-benzyl-2-(cyclobutylmethylamino)acetamide
CID 43298629
N-[3-(4-fluorophenyl)-2-oxopropyl]-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
CID 141384233
tert-butyl 3-[[[2-[[formyl-(4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]methyl]imidazo[1,2-a]pyridin-6-yl]methylamino]methyl]piperidine-1-carboxylate
CID 155167505
(E)-3-[2-amino-4-(aminomethyl)phenyl]-1-(cyclobutylmethylamino)-2-methylprop-2-ene-1,1-diol;methane
CID 156748843
tert-butyl 3-[[[2-[2-oxo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]ethyl]imidazo[1,2-a]pyridin-6-yl]methylamino]methyl]piperidine-1-carboxylate
CID 162715459

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-amino-4-[(E)-3-(cyclobutylmethylamino)-2-methylprop-1-enyl]phenyl]methylamino]ethenyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[1-[[3-amino-4-[(E)-3-(cyclobutylmethylamino)-2-methylprop-1-enyl]phenyl]methylamino]ethenyl]pyrido[1,2-a]pyrimidin-4-one (CID 166154074) is 2-[1-[[3-amino-4-[(E)-3-(cyclobutylmethylamino)-2-methylprop-1-enyl]phenyl]methylamino]ethenyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[1-[[3-amino-4-[(E)-3-(cyclobutylmethylamino)-2-methylprop-1-enyl]phenyl]methylamino]ethenyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[1-[[3-amino-4-[(E)-3-(cyclobutylmethylamino)-2-methylprop-1-enyl]phenyl]methylamino]ethenyl]pyrido[1,2-a]pyrimidin-4-one is C=C(NCc1ccc(/C=C(\C)CNCC2CCC2)c(N)c1)c1cc(=O)n2ccccc2n1.
What is the InChIKey of 2-[1-[[3-amino-4-[(E)-3-(cyclobutylmethylamino)-2-methylprop-1-enyl]phenyl]methylamino]ethenyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is VEXXLUMMHHZRAP-LDADJPATSA-N. The full InChI is InChI=1S/C26H31N5O/c1-18(15-28-16-20-6-5-7-20)12-22-10-9-21(13-23(22)27)17-29-19(2)24-14-26(32)31-11-4-3-8-25(31)30-24/h3-4,8-14,20,28-29H,2,5-7,15-17,27H2,1H3/b18-12+.
What are the key properties of 2-[1-[[3-amino-4-[(E)-3-(cyclobutylmethylamino)-2-methylprop-1-enyl]phenyl]methylamino]ethenyl]pyrido[1,2-a]pyrimidin-4-one?
2-[1-[[3-amino-4-[(E)-3-(cyclobutylmethylamino)-2-methylprop-1-enyl]phenyl]methylamino]ethenyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 429.57 g/mol, XLogP of 3.83, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-amino-4-[(E)-3-(cyclobutylmethylamino)-2-methylprop-1-enyl]phenyl]methylamino]ethenyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 166154074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).