4-methyl-6-(2-methylbutyl)-5-(2,4,6-trifluorophenyl)pyrimidine-2-carbonitrile

C17H16F3N3 — CID 11623880

IUPAC4-methyl-6-(2-methylbutyl)-5-(2,4,6-trifluorophenyl)pyrimidine-2-carbonitrile
SMILESCCC(C)Cc1nc(C#N)nc(C)c1-c1c(F)cc(F)cc1F
InChIInChI=1S/C17H16F3N3/c1-4-9(2)5-14-16(10(3)22-15(8-21)23-14)17-12(19)6-11(18)7-13(17)20/h6-7,9H,4-5H2,1-3H3
InChIKeyWBQZOZQQONIIAD-UHFFFAOYSA-N
MW319.33 g/mol
LogP4.33
Rot. Bonds4

About 4-methyl-6-(2-methylbutyl)-5-(2,4,6-trifluorophenyl)pyrimidine-2-carbonitrile

4-methyl-6-(2-methylbutyl)-5-(2,4,6-trifluorophenyl)pyrimidine-2-carbonitrile (PubChem CID 11623880) has the molecular formula C17H16F3N3 and a molecular weight of 319.33 g/mol. Its IUPAC name is 4-methyl-6-(2-methylbutyl)-5-(2,4,6-trifluorophenyl)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-methyl-6-(2-methylbutyl)-5-(2,4,6-trifluorophenyl)pyrimidine-2-carbonitrile
PubChem CID11623880
Molecular FormulaC17H16F3N3
Molecular Weight319.33 g/mol
Exact Mass319.13
IUPAC Name4-methyl-6-(2-methylbutyl)-5-(2,4,6-trifluorophenyl)pyrimidine-2-carbonitrile
SMILESCCC(C)Cc1nc(C#N)nc(C)c1-c1c(F)cc(F)cc1F
InChIInChI=1S/C17H16F3N3/c1-4-9(2)5-14-16(10(3)22-15(8-21)23-14)17-12(19)6-11(18)7-13(17)20/h6-7,9H,4-5H2,1-3H3
InChIKeyWBQZOZQQONIIAD-UHFFFAOYSA-N
XLogP4.33
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(2-methylbutyl)-5-(2,4,6-trifluorophenyl)pyrimidine-2-carbonitrile?
The IUPAC name of 4-methyl-6-(2-methylbutyl)-5-(2,4,6-trifluorophenyl)pyrimidine-2-carbonitrile (CID 11623880) is 4-methyl-6-(2-methylbutyl)-5-(2,4,6-trifluorophenyl)pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-methyl-6-(2-methylbutyl)-5-(2,4,6-trifluorophenyl)pyrimidine-2-carbonitrile?
The canonical SMILES for 4-methyl-6-(2-methylbutyl)-5-(2,4,6-trifluorophenyl)pyrimidine-2-carbonitrile is CCC(C)Cc1nc(C#N)nc(C)c1-c1c(F)cc(F)cc1F.
What is the InChIKey of 4-methyl-6-(2-methylbutyl)-5-(2,4,6-trifluorophenyl)pyrimidine-2-carbonitrile?
The InChIKey is WBQZOZQQONIIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3/c1-4-9(2)5-14-16(10(3)22-15(8-21)23-14)17-12(19)6-11(18)7-13(17)20/h6-7,9H,4-5H2,1-3H3.
What are the key properties of 4-methyl-6-(2-methylbutyl)-5-(2,4,6-trifluorophenyl)pyrimidine-2-carbonitrile?
4-methyl-6-(2-methylbutyl)-5-(2,4,6-trifluorophenyl)pyrimidine-2-carbonitrile has a molecular weight of 319.33 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(2-methylbutyl)-5-(2,4,6-trifluorophenyl)pyrimidine-2-carbonitrile is sourced from PubChem (CID 11623880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).