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

C15H19F6N7 — CID 150447431

IUPAC4-methyl-2-N-[3-methyl-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine
SMILESCc1nn(C2CN(CC(F)(F)F)C2)cc1NC1=NC(C)(N)C(C(F)(F)F)=CN1
InChIInChI=1S/C15H19F6N7/c1-8-10(6-28(26-8)9-4-27(5-9)7-14(16,17)18)24-12-23-3-11(15(19,20)21)13(2,22)25-12/h3,6,9H,4-5,7,22H2,1-2H3,(H2,23,24,25)
InChIKeyHNBGBTGODZFMLF-UHFFFAOYSA-N
MW411.35 g/mol
LogP2.10
Rot. Bonds3

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

4-methyl-2-N-[3-methyl-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine (PubChem CID 150447431) has the molecular formula C15H19F6N7 and a molecular weight of 411.35 g/mol. Its IUPAC name is 4-methyl-2-N-[3-methyl-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-methyl-2-N-[3-methyl-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine
PubChem CID150447431
Molecular FormulaC15H19F6N7
Molecular Weight411.35 g/mol
Exact Mass411.16
IUPAC Name4-methyl-2-N-[3-methyl-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine
SMILESCc1nn(C2CN(CC(F)(F)F)C2)cc1NC1=NC(C)(N)C(C(F)(F)F)=CN1
InChIInChI=1S/C15H19F6N7/c1-8-10(6-28(26-8)9-4-27(5-9)7-14(16,17)18)24-12-23-3-11(15(19,20)21)13(2,22)25-12/h3,6,9H,4-5,7,22H2,1-2H3,(H2,23,24,25)
InChIKeyHNBGBTGODZFMLF-UHFFFAOYSA-N
XLogP2.10
TPSA83.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.35
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-N-[3-methyl-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine?
The IUPAC name of 4-methyl-2-N-[3-methyl-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine (CID 150447431) is 4-methyl-2-N-[3-methyl-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine.
What is the SMILES notation for 4-methyl-2-N-[3-methyl-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine?
The canonical SMILES for 4-methyl-2-N-[3-methyl-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine is Cc1nn(C2CN(CC(F)(F)F)C2)cc1NC1=NC(C)(N)C(C(F)(F)F)=CN1.
What is the InChIKey of 4-methyl-2-N-[3-methyl-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine?
The InChIKey is HNBGBTGODZFMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F6N7/c1-8-10(6-28(26-8)9-4-27(5-9)7-14(16,17)18)24-12-23-3-11(15(19,20)21)13(2,22)25-12/h3,6,9H,4-5,7,22H2,1-2H3,(H2,23,24,25).
What are the key properties of 4-methyl-2-N-[3-methyl-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine?
4-methyl-2-N-[3-methyl-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine has a molecular weight of 411.35 g/mol, XLogP of 2.10, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-N-[3-methyl-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine is sourced from PubChem (CID 150447431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).