9-[4-(2,2-difluoromorpholine-4-carbonyl)phenyl]-3-methyl-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one

C21H16F5N3O3 — CID 138532150

IUPAC9-[4-(2,2-difluoromorpholine-4-carbonyl)phenyl]-3-methyl-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESCc1c(C(F)(F)F)nc2c(-c3ccc(C(=O)N4CCOC(F)(F)C4)cc3)cccn2c1=O
InChIInChI=1S/C21H16F5N3O3/c1-12-16(21(24,25)26)27-17-15(3-2-8-29(17)18(12)30)13-4-6-14(7-5-13)19(31)28-9-10-32-20(22,23)11-28/h2-8H,9-11H2,1H3
InChIKeyTWRCAEVXZIAZHE-UHFFFAOYSA-N
MW453.37 g/mol
LogP3.75
Rot. Bonds2

About 9-[4-(2,2-difluoromorpholine-4-carbonyl)phenyl]-3-methyl-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one

9-[4-(2,2-difluoromorpholine-4-carbonyl)phenyl]-3-methyl-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 138532150) has the molecular formula C21H16F5N3O3 and a molecular weight of 453.37 g/mol. Its IUPAC name is 9-[4-(2,2-difluoromorpholine-4-carbonyl)phenyl]-3-methyl-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name9-[4-(2,2-difluoromorpholine-4-carbonyl)phenyl]-3-methyl-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID138532150
Molecular FormulaC21H16F5N3O3
Molecular Weight453.37 g/mol
Exact Mass453.11
IUPAC Name9-[4-(2,2-difluoromorpholine-4-carbonyl)phenyl]-3-methyl-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESCc1c(C(F)(F)F)nc2c(-c3ccc(C(=O)N4CCOC(F)(F)C4)cc3)cccn2c1=O
InChIInChI=1S/C21H16F5N3O3/c1-12-16(21(24,25)26)27-17-15(3-2-8-29(17)18(12)30)13-4-6-14(7-5-13)19(31)28-9-10-32-20(22,23)11-28/h2-8H,9-11H2,1H3
InChIKeyTWRCAEVXZIAZHE-UHFFFAOYSA-N
XLogP3.75
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(2,2-difluoromorpholine-4-carbonyl)phenyl]-3-methyl-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 9-[4-(2,2-difluoromorpholine-4-carbonyl)phenyl]-3-methyl-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one (CID 138532150) is 9-[4-(2,2-difluoromorpholine-4-carbonyl)phenyl]-3-methyl-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 9-[4-(2,2-difluoromorpholine-4-carbonyl)phenyl]-3-methyl-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 9-[4-(2,2-difluoromorpholine-4-carbonyl)phenyl]-3-methyl-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one is Cc1c(C(F)(F)F)nc2c(-c3ccc(C(=O)N4CCOC(F)(F)C4)cc3)cccn2c1=O.
What is the InChIKey of 9-[4-(2,2-difluoromorpholine-4-carbonyl)phenyl]-3-methyl-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is TWRCAEVXZIAZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5N3O3/c1-12-16(21(24,25)26)27-17-15(3-2-8-29(17)18(12)30)13-4-6-14(7-5-13)19(31)28-9-10-32-20(22,23)11-28/h2-8H,9-11H2,1H3.
What are the key properties of 9-[4-(2,2-difluoromorpholine-4-carbonyl)phenyl]-3-methyl-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
9-[4-(2,2-difluoromorpholine-4-carbonyl)phenyl]-3-methyl-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 453.37 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(2,2-difluoromorpholine-4-carbonyl)phenyl]-3-methyl-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 138532150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).