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

C28H27F3N8O2 — CID 165400947

IUPAC2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-methyl-7H-pteridin-6-one
SMILESCCn1cc(C(F)(F)F)nc1-c1ccc(CN2CC(=O)N(C)c3cnc(-c4c(OC)ncnc4C4CC4)nc32)cc1
InChIInChI=1S/C28H27F3N8O2/c1-4-38-13-20(28(29,30)31)35-25(38)18-7-5-16(6-8-18)12-39-14-21(40)37(2)19-11-32-24(36-26(19)39)22-23(17-9-10-17)33-15-34-27(22)41-3/h5-8,11,13,15,17H,4,9-10,12,14H2,1-3H3
InChIKeyXILZJIYMEBKUFU-UHFFFAOYSA-N
MW564.57 g/mol
LogP4.70
Rot. Bonds7

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

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-methyl-7H-pteridin-6-one (PubChem CID 165400947) 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)-8-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-methyl-7H-pteridin-6-one.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-methyl-7H-pteridin-6-one
PubChem CID165400947
Molecular FormulaC28H27F3N8O2
Molecular Weight564.57 g/mol
Exact Mass564.22
IUPAC Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-methyl-7H-pteridin-6-one
SMILESCCn1cc(C(F)(F)F)nc1-c1ccc(CN2CC(=O)N(C)c3cnc(-c4c(OC)ncnc4C4CC4)nc32)cc1
InChIInChI=1S/C28H27F3N8O2/c1-4-38-13-20(28(29,30)31)35-25(38)18-7-5-16(6-8-18)12-39-14-21(40)37(2)19-11-32-24(36-26(19)39)22-23(17-9-10-17)33-15-34-27(22)41-3/h5-8,11,13,15,17H,4,9-10,12,14H2,1-3H3
InChIKeyXILZJIYMEBKUFU-UHFFFAOYSA-N
XLogP4.70
TPSA102.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.57
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-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)-8-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-methyl-7H-pteridin-6-one?
The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-methyl-7H-pteridin-6-one (CID 165400947) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-methyl-7H-pteridin-6-one.
What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-methyl-7H-pteridin-6-one?
The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-methyl-7H-pteridin-6-one is CCn1cc(C(F)(F)F)nc1-c1ccc(CN2CC(=O)N(C)c3cnc(-c4c(OC)ncnc4C4CC4)nc32)cc1.
What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-methyl-7H-pteridin-6-one?
The InChIKey is XILZJIYMEBKUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N8O2/c1-4-38-13-20(28(29,30)31)35-25(38)18-7-5-16(6-8-18)12-39-14-21(40)37(2)19-11-32-24(36-26(19)39)22-23(17-9-10-17)33-15-34-27(22)41-3/h5-8,11,13,15,17H,4,9-10,12,14H2,1-3H3.
What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-methyl-7H-pteridin-6-one?
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-methyl-7H-pteridin-6-one has a molecular weight of 564.57 g/mol, XLogP of 4.70, 7 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)-8-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-methyl-7H-pteridin-6-one is sourced from PubChem (CID 165400947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).