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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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).