1-(7-methyl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)-4-phenylbutane-1,4-dione

C26H22N2O4 — CID 58101116

IUPAC1-(7-methyl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)-4-phenylbutane-1,4-dione
SMILESCc1ccc2nc(C(=O)CCC(=O)c3ccccc3)c(OCc3ccccc3)c(=O)n2c1
InChIInChI=1S/C26H22N2O4/c1-18-12-15-23-27-24(22(30)14-13-21(29)20-10-6-3-7-11-20)25(26(31)28(23)16-18)32-17-19-8-4-2-5-9-19/h2-12,15-16H,13-14,17H2,1H3
InChIKeyGXNJQGPCUVQXCS-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.43
Rot. Bonds8

About 1-(7-methyl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)-4-phenylbutane-1,4-dione

1-(7-methyl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)-4-phenylbutane-1,4-dione (PubChem CID 58101116) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is 1-(7-methyl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)-4-phenylbutane-1,4-dione.

Molecular Properties

Compound Name1-(7-methyl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)-4-phenylbutane-1,4-dione
PubChem CID58101116
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name1-(7-methyl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)-4-phenylbutane-1,4-dione
SMILESCc1ccc2nc(C(=O)CCC(=O)c3ccccc3)c(OCc3ccccc3)c(=O)n2c1
InChIInChI=1S/C26H22N2O4/c1-18-12-15-23-27-24(22(30)14-13-21(29)20-10-6-3-7-11-20)25(26(31)28(23)16-18)32-17-19-8-4-2-5-9-19/h2-12,15-16H,13-14,17H2,1H3
InChIKeyGXNJQGPCUVQXCS-UHFFFAOYSA-N
XLogP4.43
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-Phenyl-9-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
CID 134140913
Methyl-5-(benzoyloxy)-2-{(2S,4S)-1-[(benzyloxy)carbonyl]-4-fluoropyrrolidin-2-yl}-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxylate
CID 23626787
7-Bromo-2-[3-(4-fluorophenyl)propanoyl]-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
CID 58100968
2-(4-fluorophenyl)-N-[2-(7-methyl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)-2-oxoethyl]acetamide
CID 58101011
2-[3-(4-Fluorophenyl)propanoyl]-7-iodo-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
CID 58101031
[(Z)-[amino-(7-methyl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)methylidene]amino] 2-(4-fluorophenyl)acetate
CID 58101097
5-(4-Fluorophenyl)-1-[7-(morpholin-4-ylmethyl)-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl]pentane-1,4-dione
CID 58101117
5-(4-Fluorophenyl)-1-(1-methyl-5-oxo-6-phenylmethoxyimidazo[1,2-a]pyrimidin-7-yl)pentane-1,4-dione
CID 58126931
5-(4-Fluorophenyl)-1-[7-morpholin-4-yl-4-oxo-9-(2-oxo-1,3-oxazolidin-3-yl)-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl]pentane-1,4-dione
CID 58147974
5-(4-Fluorophenyl)-1-[7-morpholin-4-yl-4-oxo-9-(2-oxopyrrolidin-1-yl)-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl]pentane-1,4-dione
CID 58147979
N-[2-[5-(4-fluorophenyl)-4-oxopentanoyl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-9-yl]-N-methylmethanesulfonamide
CID 58147990
2-(4-fluorophenyl)-N-[2-[7-(morpholin-4-ylmethyl)-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl]-2-oxoethyl]acetamide
CID 58147996

Frequently Asked Questions

What is the IUPAC name of 1-(7-methyl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)-4-phenylbutane-1,4-dione?
The IUPAC name of 1-(7-methyl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)-4-phenylbutane-1,4-dione (CID 58101116) is 1-(7-methyl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)-4-phenylbutane-1,4-dione.
What is the SMILES notation for 1-(7-methyl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)-4-phenylbutane-1,4-dione?
The canonical SMILES for 1-(7-methyl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)-4-phenylbutane-1,4-dione is Cc1ccc2nc(C(=O)CCC(=O)c3ccccc3)c(OCc3ccccc3)c(=O)n2c1.
What is the InChIKey of 1-(7-methyl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)-4-phenylbutane-1,4-dione?
The InChIKey is GXNJQGPCUVQXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-18-12-15-23-27-24(22(30)14-13-21(29)20-10-6-3-7-11-20)25(26(31)28(23)16-18)32-17-19-8-4-2-5-9-19/h2-12,15-16H,13-14,17H2,1H3.
What are the key properties of 1-(7-methyl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)-4-phenylbutane-1,4-dione?
1-(7-methyl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)-4-phenylbutane-1,4-dione has a molecular weight of 426.47 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methyl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)-4-phenylbutane-1,4-dione is sourced from PubChem (CID 58101116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).