3-benzyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one

C15H12F3N3O — CID 110429829

IUPAC3-benzyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)n(Cc3ccccc3)c(C(F)(F)F)nc2[nH]1
InChIInChI=1S/C15H12F3N3O/c1-9-7-11-12(19-9)20-14(15(16,17)18)21(13(11)22)8-10-5-3-2-4-6-10/h2-7,19H,8H2,1H3
InChIKeyPTIGPOBRCPSFBA-UHFFFAOYSA-N
MW307.27 g/mol
LogP3.10
Rot. Bonds2

About 3-benzyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one

3-benzyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 110429829) has the molecular formula C15H12F3N3O and a molecular weight of 307.27 g/mol. Its IUPAC name is 3-benzyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID110429829
Molecular FormulaC15H12F3N3O
Molecular Weight307.27 g/mol
Exact Mass307.09
IUPAC Name3-benzyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)n(Cc3ccccc3)c(C(F)(F)F)nc2[nH]1
InChIInChI=1S/C15H12F3N3O/c1-9-7-11-12(19-9)20-14(15(16,17)18)21(13(11)22)8-10-5-3-2-4-6-10/h2-7,19H,8H2,1H3
InChIKeyPTIGPOBRCPSFBA-UHFFFAOYSA-N
XLogP3.10
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-butyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 110429719
3-hexyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 110429811
N-benzyl-2-(2,6-dimethyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide
CID 110429851
1-benzyl-5,6-dimethyl-2-(trifluoromethyl)benzimidazole
CID 162534871
2,6-dimethyl-3-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 110429628
ethyl 2-(6-methyl-4-oxo-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetate
CID 110429856
2,6-dibenzylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 633879
1-benzyl-5,7-bis(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 2423874
6-methyl-N-(2-phenylethyl)-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430884
3-benzyl-7-methyl-1H-quinazoline-2,4-dione
CID 117261590
1,3-dibenzyl-6-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 39334592
7-benzyl-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-1-methyl-8-(trifluoromethyl)purin-6-one
CID 54461305

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 110429829) is 3-benzyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one is Cc1cc2c(=O)n(Cc3ccccc3)c(C(F)(F)F)nc2[nH]1.
What is the InChIKey of 3-benzyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is PTIGPOBRCPSFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O/c1-9-7-11-12(19-9)20-14(15(16,17)18)21(13(11)22)8-10-5-3-2-4-6-10/h2-7,19H,8H2,1H3.
What are the key properties of 3-benzyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one?
3-benzyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 307.27 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 110429829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).