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

C22H23F3N4O2 — CID 138751101

IUPAC2-methyl-6-(oxan-4-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cn(C3CCOCC3)c(=O)cc2n1
InChIInChI=1S/C22H23F3N4O2/c1-13(15-4-3-5-16(10-15)22(23,24)25)26-21-18-12-29(17-6-8-31-9-7-17)20(30)11-19(18)27-14(2)28-21/h3-5,10-13,17H,6-9H2,1-2H3,(H,26,27,28)/t13-/m1/s1
InChIKeyWBANNPWGKBSAHA-CYBMUJFWSA-N
MW432.45 g/mol
LogP4.64
Rot. Bonds4

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

2-methyl-6-(oxan-4-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one (PubChem CID 138751101) has the molecular formula C22H23F3N4O2 and a molecular weight of 432.45 g/mol. Its IUPAC name is 2-methyl-6-(oxan-4-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-methyl-6-(oxan-4-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
PubChem CID138751101
Molecular FormulaC22H23F3N4O2
Molecular Weight432.45 g/mol
Exact Mass432.18
IUPAC Name2-methyl-6-(oxan-4-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cn(C3CCOCC3)c(=O)cc2n1
InChIInChI=1S/C22H23F3N4O2/c1-13(15-4-3-5-16(10-15)22(23,24)25)26-21-18-12-29(17-6-8-31-9-7-17)20(30)11-19(18)27-14(2)28-21/h3-5,10-13,17H,6-9H2,1-2H3,(H,26,27,28)/t13-/m1/s1
InChIKeyWBANNPWGKBSAHA-CYBMUJFWSA-N
XLogP4.64
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(oxan-4-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 2-methyl-6-(oxan-4-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one (CID 138751101) is 2-methyl-6-(oxan-4-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-methyl-6-(oxan-4-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 2-methyl-6-(oxan-4-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cn(C3CCOCC3)c(=O)cc2n1.
What is the InChIKey of 2-methyl-6-(oxan-4-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is WBANNPWGKBSAHA-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H23F3N4O2/c1-13(15-4-3-5-16(10-15)22(23,24)25)26-21-18-12-29(17-6-8-31-9-7-17)20(30)11-19(18)27-14(2)28-21/h3-5,10-13,17H,6-9H2,1-2H3,(H,26,27,28)/t13-/m1/s1.
What are the key properties of 2-methyl-6-(oxan-4-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
2-methyl-6-(oxan-4-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 432.45 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(oxan-4-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138751101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).