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

C22H23F3N4O2 — CID 165398624

IUPAC2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(NCc2cccc(C(F)(F)F)c2C)c2cn(C3CCOCC3)c(=O)cc2n1
InChIInChI=1S/C22H23F3N4O2/c1-13-15(4-3-5-18(13)22(23,24)25)11-26-21-17-12-29(16-6-8-31-9-7-16)20(30)10-19(17)27-14(2)28-21/h3-5,10,12,16H,6-9,11H2,1-2H3,(H,26,27,28)
InChIKeyLWWIJQROJBJVEI-UHFFFAOYSA-N
MW432.45 g/mol
LogP4.39
Rot. Bonds4

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

2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one (PubChem CID 165398624) has the molecular formula C22H23F3N4O2 and a molecular weight of 432.45 g/mol. Its IUPAC name is 2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one
PubChem CID165398624
Molecular FormulaC22H23F3N4O2
Molecular Weight432.45 g/mol
Exact Mass432.18
IUPAC Name2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(NCc2cccc(C(F)(F)F)c2C)c2cn(C3CCOCC3)c(=O)cc2n1
InChIInChI=1S/C22H23F3N4O2/c1-13-15(4-3-5-18(13)22(23,24)25)11-26-21-17-12-29(16-6-8-31-9-7-16)20(30)10-19(17)27-14(2)28-21/h3-5,10,12,16H,6-9,11H2,1-2H3,(H,26,27,28)
InChIKeyLWWIJQROJBJVEI-UHFFFAOYSA-N
XLogP4.39
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 ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-fluoro-2,6-dimethyl-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 167166217
6-(3-hydroxycyclobutyl)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
CID 138750575
4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one
CID 165386721
7-methoxy-2,6-dimethyl-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 167166011
ethane;N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)-6-oxo-4-piperidin-4-ylsulfanylpyridine-3-carboxamide
CID 169127047
N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)-6-oxo-4-(piperidin-4-ylamino)pyridine-3-carboxamide
CID 169126699
2-methyl-6-(3-methyloxolan-3-yl)-4-[[(1S)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
CID 155479433
2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(4-propan-2-ylpiperazin-1-yl)-8H-pyrido[2,3-d]pyrimidin-7-one
CID 164919100
ethane;2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(4-propan-2-ylpiperazin-1-yl)-8H-pyrido[2,3-d]pyrimidin-7-one
CID 164919099
2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]-N-(3-hydroxycyclobutyl)acetamide
CID 155743801
2-methyl-6-(1-methylcyclopropyl)-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one;hydrochloride
CID 171340862
N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-7-(oxolan-3-yloxy)imidazo[1,2-a]quinazolin-5-amine
CID 166476512

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one (CID 165398624) is 2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one is Cc1nc(NCc2cccc(C(F)(F)F)c2C)c2cn(C3CCOCC3)c(=O)cc2n1.
What is the InChIKey of 2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is LWWIJQROJBJVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2/c1-13-15(4-3-5-18(13)22(23,24)25)11-26-21-17-12-29(16-6-8-31-9-7-16)20(30)10-19(17)27-14(2)28-21/h3-5,10,12,16H,6-9,11H2,1-2H3,(H,26,27,28).
What are the key properties of 2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one?
2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 432.45 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 165398624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).