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

C26H23F3N8O2 — CID 165400973

IUPAC2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESCOc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)CC(=O)N2
InChIInChI=1S/C26H23F3N8O2/c1-36-11-18(26(27,28)29)34-23(36)16-5-3-14(4-6-16)10-37-12-19(38)33-17-9-30-22(35-24(17)37)20-21(15-7-8-15)31-13-32-25(20)39-2/h3-6,9,11,13,15H,7-8,10,12H2,1-2H3,(H,33,38)
InChIKeyRJSPLIWKPJMKEW-UHFFFAOYSA-N
MW536.52 g/mol
LogP4.20
Rot. Bonds6

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

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5,7-dihydropteridin-6-one (PubChem CID 165400973) has the molecular formula C26H23F3N8O2 and a molecular weight of 536.52 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5,7-dihydropteridin-6-one
PubChem CID165400973
Molecular FormulaC26H23F3N8O2
Molecular Weight536.52 g/mol
Exact Mass536.19
IUPAC Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESCOc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)CC(=O)N2
InChIInChI=1S/C26H23F3N8O2/c1-36-11-18(26(27,28)29)34-23(36)16-5-3-14(4-6-16)10-37-12-19(38)33-17-9-30-22(35-24(17)37)20-21(15-7-8-15)31-13-32-25(20)39-2/h3-6,9,11,13,15H,7-8,10,12H2,1-2H3,(H,33,38)
InChIKeyRJSPLIWKPJMKEW-UHFFFAOYSA-N
XLogP4.20
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.52
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5,7-dihydropteridin-6-one?
The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5,7-dihydropteridin-6-one (CID 165400973) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5,7-dihydropteridin-6-one.
What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5,7-dihydropteridin-6-one?
The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5,7-dihydropteridin-6-one is COc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)CC(=O)N2.
What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5,7-dihydropteridin-6-one?
The InChIKey is RJSPLIWKPJMKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N8O2/c1-36-11-18(26(27,28)29)34-23(36)16-5-3-14(4-6-16)10-37-12-19(38)33-17-9-30-22(35-24(17)37)20-21(15-7-8-15)31-13-32-25(20)39-2/h3-6,9,11,13,15H,7-8,10,12H2,1-2H3,(H,33,38).
What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5,7-dihydropteridin-6-one?
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5,7-dihydropteridin-6-one has a molecular weight of 536.52 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 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-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 165400973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).