6-methyl-2-(2-phenylethyl)-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile

C16H13F6N3 — CID 1243452

IUPAC6-methyl-2-(2-phenylethyl)-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile
SMILESCC1=C(C#N)C(C(F)(F)F)(C(F)(F)F)N=C(CCc2ccccc2)N1
InChIInChI=1S/C16H13F6N3/c1-10-12(9-23)14(15(17,18)19,16(20,21)22)25-13(24-10)8-7-11-5-3-2-4-6-11/h2-6H,7-8H2,1H3,(H,24,25)
InChIKeyDUSQBYNQMDZENV-UHFFFAOYSA-N
MW361.29 g/mol
LogP4.28
Rot. Bonds3

About 6-methyl-2-(2-phenylethyl)-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile

6-methyl-2-(2-phenylethyl)-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile (PubChem CID 1243452) has the molecular formula C16H13F6N3 and a molecular weight of 361.29 g/mol. Its IUPAC name is 6-methyl-2-(2-phenylethyl)-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-(2-phenylethyl)-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile
PubChem CID1243452
Molecular FormulaC16H13F6N3
Molecular Weight361.29 g/mol
Exact Mass361.10
IUPAC Name6-methyl-2-(2-phenylethyl)-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile
SMILESCC1=C(C#N)C(C(F)(F)F)(C(F)(F)F)N=C(CCc2ccccc2)N1
InChIInChI=1S/C16H13F6N3/c1-10-12(9-23)14(15(17,18)19,16(20,21)22)25-13(24-10)8-7-11-5-3-2-4-6-11/h2-6H,7-8H2,1H3,(H,24,25)
InChIKeyDUSQBYNQMDZENV-UHFFFAOYSA-N
XLogP4.28
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(2-phenylethyl)-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-methyl-2-(2-phenylethyl)-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile (CID 1243452) is 6-methyl-2-(2-phenylethyl)-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-methyl-2-(2-phenylethyl)-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-methyl-2-(2-phenylethyl)-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile is CC1=C(C#N)C(C(F)(F)F)(C(F)(F)F)N=C(CCc2ccccc2)N1.
What is the InChIKey of 6-methyl-2-(2-phenylethyl)-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile?
The InChIKey is DUSQBYNQMDZENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F6N3/c1-10-12(9-23)14(15(17,18)19,16(20,21)22)25-13(24-10)8-7-11-5-3-2-4-6-11/h2-6H,7-8H2,1H3,(H,24,25).
What are the key properties of 6-methyl-2-(2-phenylethyl)-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile?
6-methyl-2-(2-phenylethyl)-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile has a molecular weight of 361.29 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(2-phenylethyl)-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 1243452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).