2-methyl-4-[4-[(1R)-1-methyl-5-(trifluoromethyl)-3H-2-benzofuran-1-yl]pyrazol-1-yl]-1H-pyrimidin-6-one

C18H15F3N4O2 — CID 137026692

IUPAC2-methyl-4-[4-[(1R)-1-methyl-5-(trifluoromethyl)-3H-2-benzofuran-1-yl]pyrazol-1-yl]-1H-pyrimidin-6-one
SMILESCc1nc(-n2cc([C@]3(C)OCc4cc(C(F)(F)F)ccc43)cn2)cc(=O)[nH]1
InChIInChI=1S/C18H15F3N4O2/c1-10-23-15(6-16(26)24-10)25-8-13(7-22-25)17(2)14-4-3-12(18(19,20)21)5-11(14)9-27-17/h3-8H,9H2,1-2H3,(H,23,24,26)/t17-/m0/s1
InChIKeyANJVDQATKWCTEC-KRWDZBQOSA-N
MW376.34 g/mol
LogP3.08
Rot. Bonds2

About 2-methyl-4-[4-[(1R)-1-methyl-5-(trifluoromethyl)-3H-2-benzofuran-1-yl]pyrazol-1-yl]-1H-pyrimidin-6-one

2-methyl-4-[4-[(1R)-1-methyl-5-(trifluoromethyl)-3H-2-benzofuran-1-yl]pyrazol-1-yl]-1H-pyrimidin-6-one (PubChem CID 137026692) has the molecular formula C18H15F3N4O2 and a molecular weight of 376.34 g/mol. Its IUPAC name is 2-methyl-4-[4-[(1R)-1-methyl-5-(trifluoromethyl)-3H-2-benzofuran-1-yl]pyrazol-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-[4-[(1R)-1-methyl-5-(trifluoromethyl)-3H-2-benzofuran-1-yl]pyrazol-1-yl]-1H-pyrimidin-6-one
PubChem CID137026692
Molecular FormulaC18H15F3N4O2
Molecular Weight376.34 g/mol
Exact Mass376.11
IUPAC Name2-methyl-4-[4-[(1R)-1-methyl-5-(trifluoromethyl)-3H-2-benzofuran-1-yl]pyrazol-1-yl]-1H-pyrimidin-6-one
SMILESCc1nc(-n2cc([C@]3(C)OCc4cc(C(F)(F)F)ccc43)cn2)cc(=O)[nH]1
InChIInChI=1S/C18H15F3N4O2/c1-10-23-15(6-16(26)24-10)25-8-13(7-22-25)17(2)14-4-3-12(18(19,20)21)5-11(14)9-27-17/h3-8H,9H2,1-2H3,(H,23,24,26)/t17-/m0/s1
InChIKeyANJVDQATKWCTEC-KRWDZBQOSA-N
XLogP3.08
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-6-[4-[(1R)-1-methyl-5-(trifluoromethyl)-3H-2-benzofuran-1-yl]pyrazol-1-yl]-1,4-dihydropyrimidin-4-ol
CID 134302362
4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclobutyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
CID 137026644
4-[4-(4-aminophenyl)pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 136979952
2-methyl-4-[7-methyl-7-[2-methyl-4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-1H-pyrimidin-6-one
CID 137029175
4-[(6R)-6-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydropyrrolo[1,2-c]triazol-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 137029193
4-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
CID 137310087
4-(3-amino-3-cyclopropylazetidin-1-yl)-2-methyl-1H-pyrimidin-6-one
CID 137008576
[1-methyl-6-(trifluoromethyl)-3H-2-benzofuran-1-yl]methanol
CID 90300107
4-[4-[1-(4-ethyl-2-fluorophenyl)-2-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 137026671
4-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 136949005
2-methyl-4-morpholin-4-yl-1H-pyrimidin-6-one
CID 135592113
2-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one
CID 136957952

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-[(1R)-1-methyl-5-(trifluoromethyl)-3H-2-benzofuran-1-yl]pyrazol-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-[4-[(1R)-1-methyl-5-(trifluoromethyl)-3H-2-benzofuran-1-yl]pyrazol-1-yl]-1H-pyrimidin-6-one (CID 137026692) is 2-methyl-4-[4-[(1R)-1-methyl-5-(trifluoromethyl)-3H-2-benzofuran-1-yl]pyrazol-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-[4-[(1R)-1-methyl-5-(trifluoromethyl)-3H-2-benzofuran-1-yl]pyrazol-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-[4-[(1R)-1-methyl-5-(trifluoromethyl)-3H-2-benzofuran-1-yl]pyrazol-1-yl]-1H-pyrimidin-6-one is Cc1nc(-n2cc([C@]3(C)OCc4cc(C(F)(F)F)ccc43)cn2)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-4-[4-[(1R)-1-methyl-5-(trifluoromethyl)-3H-2-benzofuran-1-yl]pyrazol-1-yl]-1H-pyrimidin-6-one?
The InChIKey is ANJVDQATKWCTEC-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H15F3N4O2/c1-10-23-15(6-16(26)24-10)25-8-13(7-22-25)17(2)14-4-3-12(18(19,20)21)5-11(14)9-27-17/h3-8H,9H2,1-2H3,(H,23,24,26)/t17-/m0/s1.
What are the key properties of 2-methyl-4-[4-[(1R)-1-methyl-5-(trifluoromethyl)-3H-2-benzofuran-1-yl]pyrazol-1-yl]-1H-pyrimidin-6-one?
2-methyl-4-[4-[(1R)-1-methyl-5-(trifluoromethyl)-3H-2-benzofuran-1-yl]pyrazol-1-yl]-1H-pyrimidin-6-one has a molecular weight of 376.34 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-[(1R)-1-methyl-5-(trifluoromethyl)-3H-2-benzofuran-1-yl]pyrazol-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137026692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).