3-[3-(1,3-dimethylcyclobutyl)phenyl]-8-fluoro-7-[[(1-methylcyclobutyl)amino]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one

C27H29F4N3O — CID 170270252

IUPAC3-[3-(1,3-dimethylcyclobutyl)phenyl]-8-fluoro-7-[[(1-methylcyclobutyl)amino]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESCC1CC(C)(c2cccc(-c3cnc4c(C(F)(F)F)c(F)c(CNC5(C)CCC5)cn4c3=O)c2)C1
InChIInChI=1S/C27H29F4N3O/c1-16-11-25(2,12-16)19-7-4-6-17(10-19)20-14-32-23-21(27(29,30)31)22(28)18(15-34(23)24(20)35)13-33-26(3)8-5-9-26/h4,6-7,10,14-16,33H,5,8-9,11-13H2,1-3H3
InChIKeyICMGHHBCYFGEEM-UHFFFAOYSA-N
MW487.54 g/mol
LogP6.24
Rot. Bonds5

About 3-[3-(1,3-dimethylcyclobutyl)phenyl]-8-fluoro-7-[[(1-methylcyclobutyl)amino]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one

3-[3-(1,3-dimethylcyclobutyl)phenyl]-8-fluoro-7-[[(1-methylcyclobutyl)amino]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 170270252) has the molecular formula C27H29F4N3O and a molecular weight of 487.54 g/mol. Its IUPAC name is 3-[3-(1,3-dimethylcyclobutyl)phenyl]-8-fluoro-7-[[(1-methylcyclobutyl)amino]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(1,3-dimethylcyclobutyl)phenyl]-8-fluoro-7-[[(1-methylcyclobutyl)amino]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID170270252
Molecular FormulaC27H29F4N3O
Molecular Weight487.54 g/mol
Exact Mass487.22
IUPAC Name3-[3-(1,3-dimethylcyclobutyl)phenyl]-8-fluoro-7-[[(1-methylcyclobutyl)amino]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESCC1CC(C)(c2cccc(-c3cnc4c(C(F)(F)F)c(F)c(CNC5(C)CCC5)cn4c3=O)c2)C1
InChIInChI=1S/C27H29F4N3O/c1-16-11-25(2,12-16)19-7-4-6-17(10-19)20-14-32-23-21(27(29,30)31)22(28)18(15-34(23)24(20)35)13-33-26(3)8-5-9-26/h4,6-7,10,14-16,33H,5,8-9,11-13H2,1-3H3
InChIKeyICMGHHBCYFGEEM-UHFFFAOYSA-N
XLogP6.24
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.54
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-dimethylcyclobutyl)phenyl]-8-fluoro-7-[[(1-methylcyclobutyl)amino]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[3-(1,3-dimethylcyclobutyl)phenyl]-8-fluoro-7-[[(1-methylcyclobutyl)amino]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one (CID 170270252) is 3-[3-(1,3-dimethylcyclobutyl)phenyl]-8-fluoro-7-[[(1-methylcyclobutyl)amino]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[3-(1,3-dimethylcyclobutyl)phenyl]-8-fluoro-7-[[(1-methylcyclobutyl)amino]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[3-(1,3-dimethylcyclobutyl)phenyl]-8-fluoro-7-[[(1-methylcyclobutyl)amino]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one is CC1CC(C)(c2cccc(-c3cnc4c(C(F)(F)F)c(F)c(CNC5(C)CCC5)cn4c3=O)c2)C1.
What is the InChIKey of 3-[3-(1,3-dimethylcyclobutyl)phenyl]-8-fluoro-7-[[(1-methylcyclobutyl)amino]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is ICMGHHBCYFGEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N3O/c1-16-11-25(2,12-16)19-7-4-6-17(10-19)20-14-32-23-21(27(29,30)31)22(28)18(15-34(23)24(20)35)13-33-26(3)8-5-9-26/h4,6-7,10,14-16,33H,5,8-9,11-13H2,1-3H3.
What are the key properties of 3-[3-(1,3-dimethylcyclobutyl)phenyl]-8-fluoro-7-[[(1-methylcyclobutyl)amino]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
3-[3-(1,3-dimethylcyclobutyl)phenyl]-8-fluoro-7-[[(1-methylcyclobutyl)amino]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 487.54 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-dimethylcyclobutyl)phenyl]-8-fluoro-7-[[(1-methylcyclobutyl)amino]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 170270252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).