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

C29H28F3N7O3 — CID 175612093

IUPAC7-(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
SMILESCOc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(C)(F)F)cn3C)c(F)c1)C(=O)OC2(C)C
InChIInChI=1S/C29H28F3N7O3/c1-28(2)18-11-33-23(21-22(16-7-8-16)34-14-35-26(21)41-5)37-25(18)39(27(40)42-28)12-15-6-9-17(19(30)10-15)24-36-20(13-38(24)4)29(3,31)32/h6,9-11,13-14,16H,7-8,12H2,1-5H3
InChIKeyCQUFLHPRSTWDOH-UHFFFAOYSA-N
MW579.58 g/mol
LogP5.86
Rot. Bonds7

About 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

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 (PubChem CID 175612093) has the molecular formula C29H28F3N7O3 and a molecular weight of 579.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID175612093
Molecular FormulaC29H28F3N7O3
Molecular Weight579.58 g/mol
Exact Mass579.22
IUPAC Name7-(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
SMILESCOc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(C)(F)F)cn3C)c(F)c1)C(=O)OC2(C)C
InChIInChI=1S/C29H28F3N7O3/c1-28(2)18-11-33-23(21-22(16-7-8-16)34-14-35-26(21)41-5)37-25(18)39(27(40)42-28)12-15-6-9-17(19(30)10-15)24-36-20(13-38(24)4)29(3,31)32/h6,9-11,13-14,16H,7-8,12H2,1-5H3
InChIKeyCQUFLHPRSTWDOH-UHFFFAOYSA-N
XLogP5.86
TPSA108.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.58
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

7-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[4-(1,1-difluoroethyl)-1-methylimidazol-2-yl]phenyl]methyl]-4,4-dimethylpyrimido[4,5-d][1,3]oxazin-2-one
CID 175612016
7-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-1-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)pyrrol-2-yl]phenyl]methyl]-4,4-dimethylpyrimido[4,5-d][1,3]oxazin-2-one
CID 175613423
7'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1'-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]spiro[cyclopropane-1,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one
CID 165400955
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
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
7'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1'-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]spiro[cyclopropane-1,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one
CID 175612225
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
7'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1'-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]spiro[cyclopropane-1,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one
CID 165400948
7'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1'-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]spiro[oxetane-3,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one
CID 165400900
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
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-[[2-(1,1-difluoroethyl)-7,7-difluoro-5,6-dihydroimidazo[2,1-a][2]benzazepin-9-yl]methyl]-5-methyl-7H-pteridin-6-one
CID 175612084

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(C)(F)F)cn3C)c(F)c1)C(=O)OC2(C)C.
What is the InChIKey of 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?
The InChIKey is CQUFLHPRSTWDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O3/c1-28(2)18-11-33-23(21-22(16-7-8-16)34-14-35-26(21)41-5)37-25(18)39(27(40)42-28)12-15-6-9-17(19(30)10-15)24-36-20(13-38(24)4)29(3,31)32/h6,9-11,13-14,16H,7-8,12H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 579.58 g/mol, XLogP of 5.86, 7 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-[[4-[4-(1,1-difluoroethyl)-1-methylimidazol-2-yl]-3-fluorophenyl]methyl]-4,4-dimethylpyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 175612093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).