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

C29H24F6N6O3 — CID 175613423

IUPAC7-[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
SMILESCn1cc(C(F)(F)F)cc1-c1ccc(CN2C(=O)OC(C)(C)c3cnc(-c4c(OC(F)F)ncnc4C4CC4)nc32)cc1F
InChIInChI=1S/C29H24F6N6O3/c1-28(2)18-10-36-23(21-22(15-5-6-15)37-13-38-25(21)43-26(31)32)39-24(18)41(27(42)44-28)11-14-4-7-17(19(30)8-14)20-9-16(12-40(20)3)29(33,34)35/h4,7-10,12-13,15,26H,5-6,11H2,1-3H3
InChIKeyPKSJPUJUCBKVEL-UHFFFAOYSA-N
MW618.54 g/mol
LogP6.97
Rot. Bonds7

About 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

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 (PubChem CID 175613423) has the molecular formula C29H24F6N6O3 and a molecular weight of 618.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID175613423
Molecular FormulaC29H24F6N6O3
Molecular Weight618.54 g/mol
Exact Mass618.18
IUPAC Name7-[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
SMILESCn1cc(C(F)(F)F)cc1-c1ccc(CN2C(=O)OC(C)(C)c3cnc(-c4c(OC(F)F)ncnc4C4CC4)nc32)cc1F
InChIInChI=1S/C29H24F6N6O3/c1-28(2)18-10-36-23(21-22(15-5-6-15)37-13-38-25(21)43-26(31)32)39-24(18)41(27(42)44-28)11-14-4-7-17(19(30)8-14)20-9-16(12-40(20)3)29(33,34)35/h4,7-10,12-13,15,26H,5-6,11H2,1-3H3
InChIKeyPKSJPUJUCBKVEL-UHFFFAOYSA-N
XLogP6.97
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.54
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
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-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
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
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-(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-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]spiro[oxetane-3,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one
CID 165400900
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(C(F)(F)F)cc1-c1ccc(CN2C(=O)OC(C)(C)c3cnc(-c4c(OC(F)F)ncnc4C4CC4)nc32)cc1F.
What is the InChIKey of 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?
The InChIKey is PKSJPUJUCBKVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F6N6O3/c1-28(2)18-10-36-23(21-22(15-5-6-15)37-13-38-25(21)43-26(31)32)39-24(18)41(27(42)44-28)11-14-4-7-17(19(30)8-14)20-9-16(12-40(20)3)29(33,34)35/h4,7-10,12-13,15,26H,5-6,11H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 618.54 g/mol, XLogP of 6.97, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175613423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).