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

C23H25F3N4O2 — CID 138751036

IUPAC2-methyl-6-(3-methyloxan-3-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(C3(C)CCCOC3)c(=O)cc2n1
InChIInChI=1S/C23H25F3N4O2/c1-14(16-6-4-7-17(10-16)23(24,25)26)27-21-18-12-30(22(3)8-5-9-32-13-22)20(31)11-19(18)28-15(2)29-21/h4,6-7,10-12,14H,5,8-9,13H2,1-3H3,(H,27,28,29)/t14-,22?/m1/s1
InChIKeyOQDMEEIPCIVBMQ-HNNQXCQYSA-N
MW446.47 g/mol
LogP4.82
Rot. Bonds4

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

2-methyl-6-(3-methyloxan-3-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one (PubChem CID 138751036) has the molecular formula C23H25F3N4O2 and a molecular weight of 446.47 g/mol. Its IUPAC name is 2-methyl-6-(3-methyloxan-3-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-methyl-6-(3-methyloxan-3-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
PubChem CID138751036
Molecular FormulaC23H25F3N4O2
Molecular Weight446.47 g/mol
Exact Mass446.19
IUPAC Name2-methyl-6-(3-methyloxan-3-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(C3(C)CCCOC3)c(=O)cc2n1
InChIInChI=1S/C23H25F3N4O2/c1-14(16-6-4-7-17(10-16)23(24,25)26)27-21-18-12-30(22(3)8-5-9-32-13-22)20(31)11-19(18)28-15(2)29-21/h4,6-7,10-12,14H,5,8-9,13H2,1-3H3,(H,27,28,29)/t14-,22?/m1/s1
InChIKeyOQDMEEIPCIVBMQ-HNNQXCQYSA-N
XLogP4.82
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 ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-methyl-2-morpholin-4-yl-9-[[(1R)-1-phenylethyl]amino]pyrido[1,2-a]pyrimidin-4-one
CID 10021687
7-methyl-2-morpholin-4-yl-9-[[(1S)-1-phenylethyl]amino]pyrido[1,2-a]pyrimidin-4-one
CID 59753763
7-Methyl-9-[(3-methylphenyl)methylamino]-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 68547896
US10829487, Example I-40
CID 138750522
US10829487, Example I-36
CID 138750559
US10829487, Example I-97
CID 138750561
US10829487, Example I-32
CID 138750566
US10829487, Example I-100
CID 138750567
US10829487, Example I-10
CID 138750568
US10829487, Example I-72
CID 138750571
US10829487, Example I-38
CID 138750572
US10829487, Example I-52
CID 138750573

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(3-methyloxan-3-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 2-methyl-6-(3-methyloxan-3-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one (CID 138751036) is 2-methyl-6-(3-methyloxan-3-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-(3-methyloxan-3-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 2-methyl-6-(3-methyloxan-3-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(C3(C)CCCOC3)c(=O)cc2n1.
What is the InChIKey of 2-methyl-6-(3-methyloxan-3-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is OQDMEEIPCIVBMQ-HNNQXCQYSA-N. The full InChI is InChI=1S/C23H25F3N4O2/c1-14(16-6-4-7-17(10-16)23(24,25)26)27-21-18-12-30(22(3)8-5-9-32-13-22)20(31)11-19(18)28-15(2)29-21/h4,6-7,10-12,14H,5,8-9,13H2,1-3H3,(H,27,28,29)/t14-,22?/m1/s1.
What are the key properties of 2-methyl-6-(3-methyloxan-3-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
2-methyl-6-(3-methyloxan-3-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 446.47 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(3-methyloxan-3-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138751036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).