2-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methyliminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one

C26H26N4O3 — CID 1189624

IUPAC2-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methyliminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCOc1ccc(C/N=C/c2c(NCc3ccc(OC)cc3)nc3c(C)cccn3c2=O)cc1
InChIInChI=1S/C26H26N4O3/c1-18-5-4-14-30-25(18)29-24(28-16-20-8-12-22(33-3)13-9-20)23(26(30)31)17-27-15-19-6-10-21(32-2)11-7-19/h4-14,17,28H,15-16H2,1-3H3/b27-17+
InChIKeyJNAJTJADVLNFGB-WPWMEQJKSA-N
MW442.52 g/mol
LogP4.25
Rot. Bonds8

About 2-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methyliminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one

2-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methyliminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 1189624) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methyliminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methyliminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID1189624
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name2-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methyliminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCOc1ccc(C/N=C/c2c(NCc3ccc(OC)cc3)nc3c(C)cccn3c2=O)cc1
InChIInChI=1S/C26H26N4O3/c1-18-5-4-14-30-25(18)29-24(28-16-20-8-12-22(33-3)13-9-20)23(26(30)31)17-27-15-19-6-10-21(32-2)11-7-19/h4-14,17,28H,15-16H2,1-3H3/b27-17+
InChIKeyJNAJTJADVLNFGB-WPWMEQJKSA-N
XLogP4.25
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-methyl-2-[(4-methylphenyl)methylamino]-3-[(4-methylphenyl)methyliminomethyl]pyrido[1,2-a]pyrimidin-4-one
CID 2149733
2-(furan-2-ylmethylamino)-3-(furan-2-ylmethyliminomethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 2853421
2-(2-hydroxyethylamino)-3-[(Z)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 136904756
5-[[2-[(4-methoxyphenyl)methylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3855865
3-[(Z)-hydroxyiminomethyl]-9-methyl-2-(methylamino)pyrido[1,2-a]pyrimidin-4-one
CID 136851982
3-[[(2S)-butan-2-yl]iminomethyl]-2-(furan-2-ylmethylamino)-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 2324129
3-[2-(4-methoxyphenyl)ethyl]-5-[[9-methyl-4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3773437
(5Z)-3-[(4-methoxyphenyl)methyl]-5-[[9-methyl-4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6007409
[[2-(furan-2-ylmethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]urea
CID 4677433
(5E)-3-[(4-methoxyphenyl)methyl]-5-[[9-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22530256
2-(2-methoxyanilino)-3-[(2-methoxyphenyl)iminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 15992185
N-[(4-methoxyphenyl)methyl]-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 1251337

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methyliminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methyliminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one (CID 1189624) is 2-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methyliminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methyliminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methyliminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one is COc1ccc(C/N=C/c2c(NCc3ccc(OC)cc3)nc3c(C)cccn3c2=O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methyliminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is JNAJTJADVLNFGB-WPWMEQJKSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-18-5-4-14-30-25(18)29-24(28-16-20-8-12-22(33-3)13-9-20)23(26(30)31)17-27-15-19-6-10-21(32-2)11-7-19/h4-14,17,28H,15-16H2,1-3H3/b27-17+.
What are the key properties of 2-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methyliminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
2-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methyliminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 442.52 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methyliminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 1189624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).