4-methyl-2-N-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine

C12H14F6N6 — CID 150103891

IUPAC4-methyl-2-N-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine
SMILESCc1nn(CC(F)(F)F)cc1NC1=NC(C)(N)C(C(F)(F)F)=CN1
InChIInChI=1S/C12H14F6N6/c1-6-7(4-24(23-6)5-11(13,14)15)21-9-20-3-8(12(16,17)18)10(2,19)22-9/h3-4H,5,19H2,1-2H3,(H2,20,21,22)
InChIKeyDVVHWCFEWDEWEZ-UHFFFAOYSA-N
MW356.27 g/mol
LogP2.25
Rot. Bonds2

About 4-methyl-2-N-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine

4-methyl-2-N-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine (PubChem CID 150103891) has the molecular formula C12H14F6N6 and a molecular weight of 356.27 g/mol. Its IUPAC name is 4-methyl-2-N-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-methyl-2-N-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine
PubChem CID150103891
Molecular FormulaC12H14F6N6
Molecular Weight356.27 g/mol
Exact Mass356.12
IUPAC Name4-methyl-2-N-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine
SMILESCc1nn(CC(F)(F)F)cc1NC1=NC(C)(N)C(C(F)(F)F)=CN1
InChIInChI=1S/C12H14F6N6/c1-6-7(4-24(23-6)5-11(13,14)15)21-9-20-3-8(12(16,17)18)10(2,19)22-9/h3-4H,5,19H2,1-2H3,(H2,20,21,22)
InChIKeyDVVHWCFEWDEWEZ-UHFFFAOYSA-N
XLogP2.25
TPSA80.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.27
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-N-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine?
The IUPAC name of 4-methyl-2-N-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine (CID 150103891) is 4-methyl-2-N-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine.
What is the SMILES notation for 4-methyl-2-N-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine?
The canonical SMILES for 4-methyl-2-N-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine is Cc1nn(CC(F)(F)F)cc1NC1=NC(C)(N)C(C(F)(F)F)=CN1.
What is the InChIKey of 4-methyl-2-N-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine?
The InChIKey is DVVHWCFEWDEWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6N6/c1-6-7(4-24(23-6)5-11(13,14)15)21-9-20-3-8(12(16,17)18)10(2,19)22-9/h3-4H,5,19H2,1-2H3,(H2,20,21,22).
What are the key properties of 4-methyl-2-N-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine?
4-methyl-2-N-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine has a molecular weight of 356.27 g/mol, XLogP of 2.25, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-N-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine is sourced from PubChem (CID 150103891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).