7-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,4-dimethylpyrimido[5,4-e][1,2,4]triazin-3-one

C27H25F4N9O2 — CID 165400926

IUPAC7-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,4-dimethylpyrimido[5,4-e][1,2,4]triazin-3-one
SMILESCOc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)c(F)c1)N(C)C(=O)N2C
InChIInChI=1S/C27H25F4N9O2/c1-37-12-19(27(29,30)31)35-23(37)16-8-5-14(9-17(16)28)11-40-24-18(38(2)26(41)39(40)3)10-32-22(36-24)20-21(15-6-7-15)33-13-34-25(20)42-4/h5,8-10,12-13,15H,6-7,11H2,1-4H3
InChIKeySBPSRDHXOSRDHX-UHFFFAOYSA-N
MW583.55 g/mol
LogP4.80
Rot. Bonds6

About 7-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,4-dimethylpyrimido[5,4-e][1,2,4]triazin-3-one

7-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,4-dimethylpyrimido[5,4-e][1,2,4]triazin-3-one (PubChem CID 165400926) has the molecular formula C27H25F4N9O2 and a molecular weight of 583.55 g/mol. Its IUPAC name is 7-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,4-dimethylpyrimido[5,4-e][1,2,4]triazin-3-one.

Molecular Properties

Compound Name7-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,4-dimethylpyrimido[5,4-e][1,2,4]triazin-3-one
PubChem CID165400926
Molecular FormulaC27H25F4N9O2
Molecular Weight583.55 g/mol
Exact Mass583.21
IUPAC Name7-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,4-dimethylpyrimido[5,4-e][1,2,4]triazin-3-one
SMILESCOc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)c(F)c1)N(C)C(=O)N2C
InChIInChI=1S/C27H25F4N9O2/c1-37-12-19(27(29,30)31)35-23(37)16-8-5-14(9-17(16)28)11-40-24-18(38(2)26(41)39(40)3)10-32-22(36-24)20-21(15-6-7-15)33-13-34-25(20)42-4/h5,8-10,12-13,15H,6-7,11H2,1-4H3
InChIKeySBPSRDHXOSRDHX-UHFFFAOYSA-N
XLogP4.80
TPSA105.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.55
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5,7-dimethyl-7H-pteridin-6-one
CID 165400903
2'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8'-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorophenyl]methyl]-5'-methylspiro[cyclopropane-1,7'-pteridine]-6'-one
CID 175612541
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorophenyl]methyl]-5-methyl-6,7-dihydropteridine
CID 175998678
7-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[4-(1,1-difluoroethyl)-1-methylimidazol-2-yl]-3-fluorophenyl]methyl]-4,4-dimethylpyrimido[4,5-d][1,3]oxazin-2-one
CID 175612093
5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2H-pyrazolo[4,3-d]pyrimidine
CID 164881451
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine
CID 171760225
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrrolo[2,1-f][1,2,4]triazine
CID 172584012
2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 162378123
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridine-6-thione
CID 170781204
7-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 165400953
5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7,7-difluoro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 167494714
5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one
CID 170650165

Frequently Asked Questions

What is the IUPAC name of 7-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,4-dimethylpyrimido[5,4-e][1,2,4]triazin-3-one?
The IUPAC name of 7-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,4-dimethylpyrimido[5,4-e][1,2,4]triazin-3-one (CID 165400926) is 7-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,4-dimethylpyrimido[5,4-e][1,2,4]triazin-3-one.
What is the SMILES notation for 7-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,4-dimethylpyrimido[5,4-e][1,2,4]triazin-3-one?
The canonical SMILES for 7-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,4-dimethylpyrimido[5,4-e][1,2,4]triazin-3-one is COc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)c(F)c1)N(C)C(=O)N2C.
What is the InChIKey of 7-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,4-dimethylpyrimido[5,4-e][1,2,4]triazin-3-one?
The InChIKey is SBPSRDHXOSRDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N9O2/c1-37-12-19(27(29,30)31)35-23(37)16-8-5-14(9-17(16)28)11-40-24-18(38(2)26(41)39(40)3)10-32-22(36-24)20-21(15-6-7-15)33-13-34-25(20)42-4/h5,8-10,12-13,15H,6-7,11H2,1-4H3.
What are the key properties of 7-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,4-dimethylpyrimido[5,4-e][1,2,4]triazin-3-one?
7-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,4-dimethylpyrimido[5,4-e][1,2,4]triazin-3-one has a molecular weight of 583.55 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,4-dimethylpyrimido[5,4-e][1,2,4]triazin-3-one is sourced from PubChem (CID 165400926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).