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

C13H15F3N6O — CID 69281569

IUPAC4-N-methyl-2-N-[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cnn(C3COC3)c2C)ncc1C(F)(F)F
InChIInChI=1S/C13H15F3N6O/c1-7-10(4-19-22(7)8-5-23-6-8)20-12-18-3-9(13(14,15)16)11(17-2)21-12/h3-4,8H,5-6H2,1-2H3,(H2,17,18,20,21)
InChIKeyLKBKYMMKFJAHFT-UHFFFAOYSA-N
MW328.30 g/mol
LogP2.36
Rot. Bonds4

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

4-N-methyl-2-N-[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 69281569) has the molecular formula C13H15F3N6O and a molecular weight of 328.30 g/mol. Its IUPAC name is 4-N-methyl-2-N-[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-2-N-[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID69281569
Molecular FormulaC13H15F3N6O
Molecular Weight328.30 g/mol
Exact Mass328.13
IUPAC Name4-N-methyl-2-N-[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cnn(C3COC3)c2C)ncc1C(F)(F)F
InChIInChI=1S/C13H15F3N6O/c1-7-10(4-19-22(7)8-5-23-6-8)20-12-18-3-9(13(14,15)16)11(17-2)21-12/h3-4,8H,5-6H2,1-2H3,(H2,17,18,20,21)
InChIKeyLKBKYMMKFJAHFT-UHFFFAOYSA-N
XLogP2.36
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 52.36
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-(oxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-methyl-2-N-[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 69281569) is 4-N-methyl-2-N-[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-methyl-2-N-[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-methyl-2-N-[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2cnn(C3COC3)c2C)ncc1C(F)(F)F.
What is the InChIKey of 4-N-methyl-2-N-[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is LKBKYMMKFJAHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N6O/c1-7-10(4-19-22(7)8-5-23-6-8)20-12-18-3-9(13(14,15)16)11(17-2)21-12/h3-4,8H,5-6H2,1-2H3,(H2,17,18,20,21).
What are the key properties of 4-N-methyl-2-N-[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-methyl-2-N-[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 328.30 g/mol, XLogP of 2.36, 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-(oxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 69281569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).