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

C12H14F3N3O — CID 110429719

IUPAC3-butyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCCCCn1c(C(F)(F)F)nc2[nH]c(C)cc2c1=O
InChIInChI=1S/C12H14F3N3O/c1-3-4-5-18-10(19)8-6-7(2)16-9(8)17-11(18)12(13,14)15/h6,16H,3-5H2,1-2H3
InChIKeyZMSMIMAEGQCKFG-UHFFFAOYSA-N
MW273.26 g/mol
LogP2.85
Rot. Bonds3

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

3-butyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 110429719) has the molecular formula C12H14F3N3O and a molecular weight of 273.26 g/mol. Its IUPAC name is 3-butyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-butyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID110429719
Molecular FormulaC12H14F3N3O
Molecular Weight273.26 g/mol
Exact Mass273.11
IUPAC Name3-butyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCCCCn1c(C(F)(F)F)nc2[nH]c(C)cc2c1=O
InChIInChI=1S/C12H14F3N3O/c1-3-4-5-18-10(19)8-6-7(2)16-9(8)17-11(18)12(13,14)15/h6,16H,3-5H2,1-2H3
InChIKeyZMSMIMAEGQCKFG-UHFFFAOYSA-N
XLogP2.85
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-hexyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 110429811
3-benzyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 110429829
3-decyl-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 110429823
methyl 2-[6-methyl-4-oxo-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-yl]propanoate
CID 110429817
2,6-dimethyl-3-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 110429628
6-methyl-3-pentyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 110429627
6-methyl-3-propyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 110429610
3-butyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 118886530
3-(2,3-dihydroxypropyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 110429658
1-butyl-2-(trifluoromethyl)benzimidazole
CID 3746789
ethyl 2-(6-methyl-4-oxo-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetate
CID 110429856
3-butyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 145497499

Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-butyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 110429719) is 3-butyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-butyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-butyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one is CCCCn1c(C(F)(F)F)nc2[nH]c(C)cc2c1=O.
What is the InChIKey of 3-butyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is ZMSMIMAEGQCKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O/c1-3-4-5-18-10(19)8-6-7(2)16-9(8)17-11(18)12(13,14)15/h6,16H,3-5H2,1-2H3.
What are the key properties of 3-butyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one?
3-butyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 273.26 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 110429719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).