6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene

C28H25F3N8O — CID 166107119

IUPAC6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene
SMILESCOc1ncnc(C2CC2)c1-c1nc2c3c(nn(Cc4ccc(-c5nc(C(F)(F)F)cn5C)cc4)c3n1)CCC2
InChIInChI=1S/C28H25F3N8O/c1-38-13-20(28(29,30)31)35-25(38)17-8-6-15(7-9-17)12-39-26-21-18(4-3-5-19(21)37-39)34-24(36-26)22-23(16-10-11-16)32-14-33-27(22)40-2/h6-9,13-14,16H,3-5,10-12H2,1-2H3
InChIKeyDKRRVQPKBYAYOX-UHFFFAOYSA-N
MW546.56 g/mol
LogP5.13
Rot. Bonds6

About 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene

6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene (PubChem CID 166107119) has the molecular formula C28H25F3N8O and a molecular weight of 546.56 g/mol. Its IUPAC name is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene.

Molecular Properties

Compound Name6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene
PubChem CID166107119
Molecular FormulaC28H25F3N8O
Molecular Weight546.56 g/mol
Exact Mass546.21
IUPAC Name6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene
SMILESCOc1ncnc(C2CC2)c1-c1nc2c3c(nn(Cc4ccc(-c5nc(C(F)(F)F)cn5C)cc4)c3n1)CCC2
InChIInChI=1S/C28H25F3N8O/c1-38-13-20(28(29,30)31)35-25(38)17-8-6-15(7-9-17)12-39-26-21-18(4-3-5-19(21)37-39)34-24(36-26)22-23(16-10-11-16)32-14-33-27(22)40-2/h6-9,13-14,16H,3-5,10-12H2,1-2H3
InChIKeyDKRRVQPKBYAYOX-UHFFFAOYSA-N
XLogP5.13
TPSA96.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.56
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene?
The IUPAC name of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene (CID 166107119) is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene.
What is the SMILES notation for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene?
The canonical SMILES for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene is COc1ncnc(C2CC2)c1-c1nc2c3c(nn(Cc4ccc(-c5nc(C(F)(F)F)cn5C)cc4)c3n1)CCC2.
What is the InChIKey of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene?
The InChIKey is DKRRVQPKBYAYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N8O/c1-38-13-20(28(29,30)31)35-25(38)17-8-6-15(7-9-17)12-39-26-21-18(4-3-5-19(21)37-39)34-24(36-26)22-23(16-10-11-16)32-14-33-27(22)40-2/h6-9,13-14,16H,3-5,10-12H2,1-2H3.
What are the key properties of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene?
6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene has a molecular weight of 546.56 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene is sourced from PubChem (CID 166107119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).