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

C15H19F3N6O — CID 69281703

IUPAC4-N-methyl-2-N-[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cnn(C3CCOCC3)c2C)ncc1C(F)(F)F
InChIInChI=1S/C15H19F3N6O/c1-9-12(8-21-24(9)10-3-5-25-6-4-10)22-14-20-7-11(15(16,17)18)13(19-2)23-14/h7-8,10H,3-6H2,1-2H3,(H2,19,20,22,23)
InChIKeyJWLGCFYUZNUXAZ-UHFFFAOYSA-N
MW356.35 g/mol
LogP3.14
Rot. Bonds4

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

4-N-methyl-2-N-[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 69281703) has the molecular formula C15H19F3N6O and a molecular weight of 356.35 g/mol. Its IUPAC name is 4-N-methyl-2-N-[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-2-N-[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID69281703
Molecular FormulaC15H19F3N6O
Molecular Weight356.35 g/mol
Exact Mass356.16
IUPAC Name4-N-methyl-2-N-[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cnn(C3CCOCC3)c2C)ncc1C(F)(F)F
InChIInChI=1S/C15H19F3N6O/c1-9-12(8-21-24(9)10-3-5-25-6-4-10)22-14-20-7-11(15(16,17)18)13(19-2)23-14/h7-8,10H,3-6H2,1-2H3,(H2,19,20,22,23)
InChIKeyJWLGCFYUZNUXAZ-UHFFFAOYSA-N
XLogP3.14
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-2-N-[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-methyl-2-N-[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 69281703) is 4-N-methyl-2-N-[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-methyl-2-N-[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-methyl-2-N-[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2cnn(C3CCOCC3)c2C)ncc1C(F)(F)F.
What is the InChIKey of 4-N-methyl-2-N-[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is JWLGCFYUZNUXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N6O/c1-9-12(8-21-24(9)10-3-5-25-6-4-10)22-14-20-7-11(15(16,17)18)13(19-2)23-14/h7-8,10H,3-6H2,1-2H3,(H2,19,20,22,23).
What are the key properties of 4-N-methyl-2-N-[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-methyl-2-N-[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 356.35 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-2-N-[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 69281703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).