2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one

C23H25F3N4O2 — CID 138751138

IUPAC2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c2cn(C3CCOCC3)c(=O)cc2n1
InChIInChI=1S/C23H25F3N4O2/c1-13-17(5-4-6-19(13)23(24,25)26)14(2)27-22-18-12-30(16-7-9-32-10-8-16)21(31)11-20(18)28-15(3)29-22/h4-6,11-12,14,16H,7-10H2,1-3H3,(H,27,28,29)/t14-/m1/s1
InChIKeyMMJKRGBFAKFREC-CQSZACIVSA-N
MW446.47 g/mol
LogP4.95
Rot. Bonds4

About 2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one

2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one (PubChem CID 138751138) has the molecular formula C23H25F3N4O2 and a molecular weight of 446.47 g/mol. Its IUPAC name is 2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one
PubChem CID138751138
Molecular FormulaC23H25F3N4O2
Molecular Weight446.47 g/mol
Exact Mass446.19
IUPAC Name2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c2cn(C3CCOCC3)c(=O)cc2n1
InChIInChI=1S/C23H25F3N4O2/c1-13-17(5-4-6-19(13)23(24,25)26)14(2)27-22-18-12-30(16-7-9-32-10-8-16)21(31)11-20(18)28-15(3)29-22/h4-6,11-12,14,16H,7-10H2,1-3H3,(H,27,28,29)/t14-/m1/s1
InChIKeyMMJKRGBFAKFREC-CQSZACIVSA-N
XLogP4.95
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one (CID 138751138) is 2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c2cn(C3CCOCC3)c(=O)cc2n1.
What is the InChIKey of 2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is MMJKRGBFAKFREC-CQSZACIVSA-N. The full InChI is InChI=1S/C23H25F3N4O2/c1-13-17(5-4-6-19(13)23(24,25)26)14(2)27-22-18-12-30(16-7-9-32-10-8-16)21(31)11-20(18)28-15(3)29-22/h4-6,11-12,14,16H,7-10H2,1-3H3,(H,27,28,29)/t14-/m1/s1.
What are the key properties of 2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one?
2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 446.47 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138751138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).