3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-[[(2R)-2-methylmorpholin-4-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one

C29H31F3N6O2 — CID 170270011

IUPAC3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-[[(2R)-2-methylmorpholin-4-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESCC1CC(c2cccc(-c3cnc4c(C(F)(F)F)cc(CN5CCO[C@H](C)C5)cn4c3=O)c2)(c2nncn2C)C1
InChIInChI=1S/C29H31F3N6O2/c1-18-11-28(12-18,27-35-34-17-36(27)3)22-6-4-5-21(10-22)23-13-33-25-24(29(30,31)32)9-20(16-38(25)26(23)39)15-37-7-8-40-19(2)14-37/h4-6,9-10,13,16-19H,7-8,11-12,14-15H2,1-3H3/t18?,19-,28?/m1/s1
InChIKeyKHXQBZSNCDNERB-WXYVZSEASA-N
MW552.60 g/mol
LogP4.45
Rot. Bonds5

About 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-[[(2R)-2-methylmorpholin-4-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one

3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-[[(2R)-2-methylmorpholin-4-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 170270011) has the molecular formula C29H31F3N6O2 and a molecular weight of 552.60 g/mol. Its IUPAC name is 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-[[(2R)-2-methylmorpholin-4-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-[[(2R)-2-methylmorpholin-4-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID170270011
Molecular FormulaC29H31F3N6O2
Molecular Weight552.60 g/mol
Exact Mass552.25
IUPAC Name3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-[[(2R)-2-methylmorpholin-4-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESCC1CC(c2cccc(-c3cnc4c(C(F)(F)F)cc(CN5CCO[C@H](C)C5)cn4c3=O)c2)(c2nncn2C)C1
InChIInChI=1S/C29H31F3N6O2/c1-18-11-28(12-18,27-35-34-17-36(27)3)22-6-4-5-21(10-22)23-13-33-25-24(29(30,31)32)9-20(16-38(25)26(23)39)15-37-7-8-40-19(2)14-37/h4-6,9-10,13,16-19H,7-8,11-12,14-15H2,1-3H3/t18?,19-,28?/m1/s1
InChIKeyKHXQBZSNCDNERB-WXYVZSEASA-N
XLogP4.45
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.60
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-[[(2R)-2-methylmorpholin-4-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-[[(2R)-2-methylmorpholin-4-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-[[(2R)-2-methylmorpholin-4-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one (CID 170270011) is 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-[[(2R)-2-methylmorpholin-4-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-[[(2R)-2-methylmorpholin-4-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-[[(2R)-2-methylmorpholin-4-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one is CC1CC(c2cccc(-c3cnc4c(C(F)(F)F)cc(CN5CCO[C@H](C)C5)cn4c3=O)c2)(c2nncn2C)C1.
What is the InChIKey of 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-[[(2R)-2-methylmorpholin-4-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is KHXQBZSNCDNERB-WXYVZSEASA-N. The full InChI is InChI=1S/C29H31F3N6O2/c1-18-11-28(12-18,27-35-34-17-36(27)3)22-6-4-5-21(10-22)23-13-33-25-24(29(30,31)32)9-20(16-38(25)26(23)39)15-37-7-8-40-19(2)14-37/h4-6,9-10,13,16-19H,7-8,11-12,14-15H2,1-3H3/t18?,19-,28?/m1/s1.
What are the key properties of 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-[[(2R)-2-methylmorpholin-4-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-[[(2R)-2-methylmorpholin-4-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 552.60 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-[[(2R)-2-methylmorpholin-4-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 170270011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).