(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate

C24H17F3N2O3 — CID 71902821

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESCc1ccc2nc(COC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc(=O)n2c1
InChIInChI=1S/C24H17F3N2O3/c1-15-6-11-21-28-18(12-22(30)29(21)13-15)14-32-23(31)20-5-3-2-4-19(20)16-7-9-17(10-8-16)24(25,26)27/h2-13H,14H2,1H3
InChIKeyFUMXADBLRXYOFH-UHFFFAOYSA-N
MW438.41 g/mol
LogP5.05
Rot. Bonds4

About (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 71902821) has the molecular formula C24H17F3N2O3 and a molecular weight of 438.41 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate
PubChem CID71902821
Molecular FormulaC24H17F3N2O3
Molecular Weight438.41 g/mol
Exact Mass438.12
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESCc1ccc2nc(COC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc(=O)n2c1
InChIInChI=1S/C24H17F3N2O3/c1-15-6-11-21-28-18(12-22(30)29(21)13-15)14-32-23(31)20-5-3-2-4-19(20)16-7-9-17(10-8-16)24(25,26)27/h2-13H,14H2,1H3
InChIKeyFUMXADBLRXYOFH-UHFFFAOYSA-N
XLogP5.05
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.41
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,6-Dimethyl-2-[[4-[4-(trifluoromethyl)benzoyl]phenyl]methoxy]pyrido[1,2-a]pyrimidin-4-one
CID 18919262
2-[[4-(4-Fluorobenzoyl)phenyl]methoxy]-3-methylpyrido[1,2-a]pyrimidin-4-one
CID 69959494
3-Methyl-2-[[4-[4-(trifluoromethyl)benzoyl]phenyl]methoxy]pyrido[1,2-a]pyrimidin-4-one
CID 69961145
methyl 4-[4-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2H-pyrido[1,2-a]pyrimidin-8-yl]benzoate
CID 138493320
Ethyl 4-[4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoate
CID 142554290
Ethyl 4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoate
CID 142554291
(4-Oxo-2-phenylpyrido[1,2-a]pyrimidin-3-yl) 4-(trifluoromethyl)benzoate
CID 176236464
2-(8-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl 2-(trifluoromethyl)benzoate
CID 177154417
(7-Bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2430455
(7-Bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluorobenzoate
CID 2640342
(7-Bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-fluorobenzoate
CID 2640549
(7-Bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,6-difluorobenzoate
CID 2645618

Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate (CID 71902821) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate is Cc1ccc2nc(COC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc(=O)n2c1.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is FUMXADBLRXYOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N2O3/c1-15-6-11-21-28-18(12-22(30)29(21)13-15)14-32-23(31)20-5-3-2-4-19(20)16-7-9-17(10-8-16)24(25,26)27/h2-13H,14H2,1H3.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 438.41 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 71902821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).