2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5,7-dimethyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one

C28H27F3N8O2 — CID 165400918

IUPAC2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5,7-dimethyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one
SMILESCOc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(C)C(=O)N2C
InChIInChI=1S/C28H27F3N8O2/c1-15-27(40)38(3)19-11-32-23(21-22(17-9-10-17)33-14-34-26(21)41-4)36-25(19)39(15)12-16-5-7-18(8-6-16)24-35-20(13-37(24)2)28(29,30)31/h5-8,11,13-15,17H,9-10,12H2,1-4H3
InChIKeyFZVDUWNPMMMGON-UHFFFAOYSA-N
MW564.57 g/mol
LogP4.61
Rot. Bonds6

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5,7-dimethyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5,7-dimethyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one (PubChem CID 165400918) has the molecular formula C28H27F3N8O2 and a molecular weight of 564.57 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5,7-dimethyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5,7-dimethyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one
PubChem CID165400918
Molecular FormulaC28H27F3N8O2
Molecular Weight564.57 g/mol
Exact Mass564.22
IUPAC Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5,7-dimethyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one
SMILESCOc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(C)C(=O)N2C
InChIInChI=1S/C28H27F3N8O2/c1-15-27(40)38(3)19-11-32-23(21-22(17-9-10-17)33-14-34-26(21)41-4)36-25(19)39(15)12-16-5-7-18(8-6-16)24-35-20(13-37(24)2)28(29,30)31/h5-8,11,13-15,17H,9-10,12H2,1-4H3
InChIKeyFZVDUWNPMMMGON-UHFFFAOYSA-N
XLogP4.61
TPSA102.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.57
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5,7-dimethyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5,7-dimethyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one?
The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5,7-dimethyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one (CID 165400918) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5,7-dimethyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one.
What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5,7-dimethyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one?
The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5,7-dimethyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one is COc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(C)C(=O)N2C.
What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5,7-dimethyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one?
The InChIKey is FZVDUWNPMMMGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N8O2/c1-15-27(40)38(3)19-11-32-23(21-22(17-9-10-17)33-14-34-26(21)41-4)36-25(19)39(15)12-16-5-7-18(8-6-16)24-35-20(13-37(24)2)28(29,30)31/h5-8,11,13-15,17H,9-10,12H2,1-4H3.
What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5,7-dimethyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one?
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5,7-dimethyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one has a molecular weight of 564.57 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5,7-dimethyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one is sourced from PubChem (CID 165400918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).