2-[5-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]-7-methyl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one

C25H21FN4O3 — CID 91287928

IUPAC2-[5-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]-7-methyl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(C3=NC(Cc4ccc(F)cc4)ON3)c(OCc3ccccc3)c(=O)n2c1
InChIInChI=1S/C25H21FN4O3/c1-16-7-12-20-27-22(24-28-21(33-29-24)13-17-8-10-19(26)11-9-17)23(25(31)30(20)14-16)32-15-18-5-3-2-4-6-18/h2-12,14,21H,13,15H2,1H3,(H,28,29)
InChIKeyXTUAERLXMJWAEY-UHFFFAOYSA-N
MW444.47 g/mol
LogP3.57
Rot. Bonds6

About 2-[5-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]-7-methyl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one

2-[5-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]-7-methyl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one (PubChem CID 91287928) has the molecular formula C25H21FN4O3 and a molecular weight of 444.47 g/mol. Its IUPAC name is 2-[5-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]-7-methyl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[5-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]-7-methyl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
PubChem CID91287928
Molecular FormulaC25H21FN4O3
Molecular Weight444.47 g/mol
Exact Mass444.16
IUPAC Name2-[5-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]-7-methyl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(C3=NC(Cc4ccc(F)cc4)ON3)c(OCc3ccccc3)c(=O)n2c1
InChIInChI=1S/C25H21FN4O3/c1-16-7-12-20-27-22(24-28-21(33-29-24)13-17-8-10-19(26)11-9-17)23(25(31)30(20)14-16)32-15-18-5-3-2-4-6-18/h2-12,14,21H,13,15H2,1H3,(H,28,29)
InChIKeyXTUAERLXMJWAEY-UHFFFAOYSA-N
XLogP3.57
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-Fluorobenzyl)-3-(benzyloxy)-9-methyl-4-oxo-4,6,7,9-tetrahydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 21070030
N-(4-Fluorobenzyl)-3-(benzyloxy)-N-methoxy-9,9-dimethyl-4-oxo-4,6,7,9-tetrahydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 21070031
N-(4-Fluorobenzyl)-3-hydroxy-9-(benzyloxy)-4-oxo-4H-pyrido[1,2-a]pyrimidine-2-carboxamide
CID 57855387
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
2-[4-[(4-Fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]-7-(morpholin-4-ylmethyl)-4-oxopyrido[1,2-a]pyrimidin-3-olate
CID 58101047
[(Z)-[amino-(7-methyl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)methylidene]amino] 2-(4-fluorophenyl)acetate
CID 58101097
[(E)-[1-amino-2-(4-fluorophenyl)ethylidene]amino] 7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxylate
CID 58101133
2-[4-[(4-Fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-olate
CID 58101167
2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
CID 58147980
3-[2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-9-yl]-1,3-oxazolidin-2-one
CID 58148018

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]-7-methyl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[5-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]-7-methyl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one (CID 91287928) is 2-[5-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]-7-methyl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[5-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]-7-methyl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[5-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]-7-methyl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one is Cc1ccc2nc(C3=NC(Cc4ccc(F)cc4)ON3)c(OCc3ccccc3)c(=O)n2c1.
What is the InChIKey of 2-[5-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]-7-methyl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one?
The InChIKey is XTUAERLXMJWAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3/c1-16-7-12-20-27-22(24-28-21(33-29-24)13-17-8-10-19(26)11-9-17)23(25(31)30(20)14-16)32-15-18-5-3-2-4-6-18/h2-12,14,21H,13,15H2,1H3,(H,28,29).
What are the key properties of 2-[5-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]-7-methyl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one?
2-[5-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]-7-methyl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one has a molecular weight of 444.47 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]-7-methyl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 91287928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).