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

C13H17F3N6O — CID 69081998

IUPAC2-N-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cnn(CCOC)c2C)ncc1C(F)(F)F
InChIInChI=1S/C13H17F3N6O/c1-8-10(7-19-22(8)4-5-23-3)20-12-18-6-9(13(14,15)16)11(17-2)21-12/h6-7H,4-5H2,1-3H3,(H2,17,18,20,21)
InChIKeyNUWDQLQAMMOSMC-UHFFFAOYSA-N
MW330.31 g/mol
LogP2.43
Rot. Bonds6

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

2-N-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 69081998) has the molecular formula C13H17F3N6O and a molecular weight of 330.31 g/mol. Its IUPAC name is 2-N-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID69081998
Molecular FormulaC13H17F3N6O
Molecular Weight330.31 g/mol
Exact Mass330.14
IUPAC Name2-N-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cnn(CCOC)c2C)ncc1C(F)(F)F
InChIInChI=1S/C13H17F3N6O/c1-8-10(7-19-22(8)4-5-23-3)20-12-18-6-9(13(14,15)16)11(17-2)21-12/h6-7H,4-5H2,1-3H3,(H2,17,18,20,21)
InChIKeyNUWDQLQAMMOSMC-UHFFFAOYSA-N
XLogP2.43
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 69081998) is 2-N-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2cnn(CCOC)c2C)ncc1C(F)(F)F.
What is the InChIKey of 2-N-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is NUWDQLQAMMOSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N6O/c1-8-10(7-19-22(8)4-5-23-3)20-12-18-6-9(13(14,15)16)11(17-2)21-12/h6-7H,4-5H2,1-3H3,(H2,17,18,20,21).
What are the key properties of 2-N-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 330.31 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 69081998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).