2-N-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

C13H15F5N6O — CID 135375061

IUPAC2-N-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cn(CCOC(F)F)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C13H15F5N6O/c1-7-9(6-24(23-7)3-4-25-11(14)15)21-12-20-5-8(13(16,17)18)10(19-2)22-12/h5-6,11H,3-4H2,1-2H3,(H2,19,20,21,22)
InChIKeyYBPNHEOUANFRFY-UHFFFAOYSA-N
MW366.29 g/mol
LogP3.02
Rot. Bonds7

About 2-N-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 135375061) has the molecular formula C13H15F5N6O and a molecular weight of 366.29 g/mol. Its IUPAC name is 2-N-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID135375061
Molecular FormulaC13H15F5N6O
Molecular Weight366.29 g/mol
Exact Mass366.12
IUPAC Name2-N-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cn(CCOC(F)F)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C13H15F5N6O/c1-7-9(6-24(23-7)3-4-25-11(14)15)21-12-20-5-8(13(16,17)18)10(19-2)22-12/h5-6,11H,3-4H2,1-2H3,(H2,19,20,21,22)
InChIKeyYBPNHEOUANFRFY-UHFFFAOYSA-N
XLogP3.02
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.29
LogP ≤ 53.02
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-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 135375061) is 2-N-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2cn(CCOC(F)F)nc2C)ncc1C(F)(F)F.
What is the InChIKey of 2-N-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is YBPNHEOUANFRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F5N6O/c1-7-9(6-24(23-7)3-4-25-11(14)15)21-12-20-5-8(13(16,17)18)10(19-2)22-12/h5-6,11H,3-4H2,1-2H3,(H2,19,20,21,22).
What are the key properties of 2-N-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 366.29 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 135375061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).