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

C13H8F6N4 — CID 822890

IUPAC6-methyl-2-pyridin-4-yl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile
SMILESCC1=C(C#N)C(C(F)(F)F)(C(F)(F)F)N=C(c2ccncc2)N1
InChIInChI=1S/C13H8F6N4/c1-7-9(6-20)11(12(14,15)16,13(17,18)19)23-10(22-7)8-2-4-21-5-3-8/h2-5H,1H3,(H,22,23)
InChIKeyCZSVYPRPHVJAKJ-UHFFFAOYSA-N
MW334.22 g/mol
LogP3.09
Rot. Bonds1

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

6-methyl-2-pyridin-4-yl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile (PubChem CID 822890) has the molecular formula C13H8F6N4 and a molecular weight of 334.22 g/mol. Its IUPAC name is 6-methyl-2-pyridin-4-yl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-pyridin-4-yl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile
PubChem CID822890
Molecular FormulaC13H8F6N4
Molecular Weight334.22 g/mol
Exact Mass334.07
IUPAC Name6-methyl-2-pyridin-4-yl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile
SMILESCC1=C(C#N)C(C(F)(F)F)(C(F)(F)F)N=C(c2ccncc2)N1
InChIInChI=1S/C13H8F6N4/c1-7-9(6-20)11(12(14,15)16,13(17,18)19)23-10(22-7)8-2-4-21-5-3-8/h2-5H,1H3,(H,22,23)
InChIKeyCZSVYPRPHVJAKJ-UHFFFAOYSA-N
XLogP3.09
TPSA61.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-pyridin-4-yl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-methyl-2-pyridin-4-yl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile (CID 822890) is 6-methyl-2-pyridin-4-yl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-methyl-2-pyridin-4-yl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-methyl-2-pyridin-4-yl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile is CC1=C(C#N)C(C(F)(F)F)(C(F)(F)F)N=C(c2ccncc2)N1.
What is the InChIKey of 6-methyl-2-pyridin-4-yl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile?
The InChIKey is CZSVYPRPHVJAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F6N4/c1-7-9(6-20)11(12(14,15)16,13(17,18)19)23-10(22-7)8-2-4-21-5-3-8/h2-5H,1H3,(H,22,23).
What are the key properties of 6-methyl-2-pyridin-4-yl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile?
6-methyl-2-pyridin-4-yl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile has a molecular weight of 334.22 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-pyridin-4-yl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 822890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).