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

C27H23F5N8O2 — CID 165400932

IUPAC2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-(difluoromethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-methyl-7H-pteridin-6-one
SMILESCOc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C(F)F)cc1)CC(=O)N2C
InChIInChI=1S/C27H23F5N8O2/c1-38-17-9-33-22(20-21(15-7-8-15)34-13-35-25(20)42-2)37-24(17)39(12-19(38)41)10-14-3-5-16(6-4-14)23-36-18(27(30,31)32)11-40(23)26(28)29/h3-6,9,11,13,15,26H,7-8,10,12H2,1-2H3
InChIKeyYHCJDXJDOBKZTF-UHFFFAOYSA-N
MW586.53 g/mol
LogP5.08
Rot. Bonds7

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

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-(difluoromethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-methyl-7H-pteridin-6-one (PubChem CID 165400932) has the molecular formula C27H23F5N8O2 and a molecular weight of 586.53 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-(difluoromethyl)-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-(difluoromethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-methyl-7H-pteridin-6-one
PubChem CID165400932
Molecular FormulaC27H23F5N8O2
Molecular Weight586.53 g/mol
Exact Mass586.19
IUPAC Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-(difluoromethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-methyl-7H-pteridin-6-one
SMILESCOc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C(F)F)cc1)CC(=O)N2C
InChIInChI=1S/C27H23F5N8O2/c1-38-17-9-33-22(20-21(15-7-8-15)34-13-35-25(20)42-2)37-24(17)39(12-19(38)41)10-14-3-5-16(6-4-14)23-36-18(27(30,31)32)11-40(23)26(28)29/h3-6,9,11,13,15,26H,7-8,10,12H2,1-2H3
InChIKeyYHCJDXJDOBKZTF-UHFFFAOYSA-N
XLogP5.08
TPSA102.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.53
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-(difluoromethyl)-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-(difluoromethyl)-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-(difluoromethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-methyl-7H-pteridin-6-one (CID 165400932) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-(difluoromethyl)-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-(difluoromethyl)-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-(difluoromethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-methyl-7H-pteridin-6-one is COc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C(F)F)cc1)CC(=O)N2C.
What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-(difluoromethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-methyl-7H-pteridin-6-one?
The InChIKey is YHCJDXJDOBKZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F5N8O2/c1-38-17-9-33-22(20-21(15-7-8-15)34-13-35-25(20)42-2)37-24(17)39(12-19(38)41)10-14-3-5-16(6-4-14)23-36-18(27(30,31)32)11-40(23)26(28)29/h3-6,9,11,13,15,26H,7-8,10,12H2,1-2H3.
What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-(difluoromethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-methyl-7H-pteridin-6-one?
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-(difluoromethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-methyl-7H-pteridin-6-one has a molecular weight of 586.53 g/mol, XLogP of 5.08, 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-(difluoromethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-methyl-7H-pteridin-6-one is sourced from PubChem (CID 165400932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).