2,4-diamino-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyrimidine-5-carbonitrile

C13H10F3N5O — CID 169396368

IUPAC2,4-diamino-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyrimidine-5-carbonitrile
SMILESCc1ccc(OC(F)(F)F)cc1-c1nc(N)nc(N)c1C#N
InChIInChI=1S/C13H10F3N5O/c1-6-2-3-7(22-13(14,15)16)4-8(6)10-9(5-17)11(18)21-12(19)20-10/h2-4H,1H3,(H4,18,19,20,21)
InChIKeyXFYKYFXPPKARQO-UHFFFAOYSA-N
MW309.25 g/mol
LogP2.39
Rot. Bonds2

About 2,4-diamino-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyrimidine-5-carbonitrile

2,4-diamino-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyrimidine-5-carbonitrile (PubChem CID 169396368) has the molecular formula C13H10F3N5O and a molecular weight of 309.25 g/mol. Its IUPAC name is 2,4-diamino-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyrimidine-5-carbonitrile
PubChem CID169396368
Molecular FormulaC13H10F3N5O
Molecular Weight309.25 g/mol
Exact Mass309.08
IUPAC Name2,4-diamino-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyrimidine-5-carbonitrile
SMILESCc1ccc(OC(F)(F)F)cc1-c1nc(N)nc(N)c1C#N
InChIInChI=1S/C13H10F3N5O/c1-6-2-3-7(22-13(14,15)16)4-8(6)10-9(5-17)11(18)21-12(19)20-10/h2-4H,1H3,(H4,18,19,20,21)
InChIKeyXFYKYFXPPKARQO-UHFFFAOYSA-N
XLogP2.39
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyrimidine-5-carbonitrile (CID 169396368) is 2,4-diamino-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyrimidine-5-carbonitrile is Cc1ccc(OC(F)(F)F)cc1-c1nc(N)nc(N)c1C#N.
What is the InChIKey of 2,4-diamino-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyrimidine-5-carbonitrile?
The InChIKey is XFYKYFXPPKARQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N5O/c1-6-2-3-7(22-13(14,15)16)4-8(6)10-9(5-17)11(18)21-12(19)20-10/h2-4H,1H3,(H4,18,19,20,21).
What are the key properties of 2,4-diamino-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyrimidine-5-carbonitrile?
2,4-diamino-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyrimidine-5-carbonitrile has a molecular weight of 309.25 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169396368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).