2-N-(5-chloro-1-ethylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

C11H12ClF3N6 — CID 69093462

IUPAC2-N-(5-chloro-1-ethylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCn1ncc(Nc2ncc(C(F)(F)F)c(NC)n2)c1Cl
InChIInChI=1S/C11H12ClF3N6/c1-3-21-8(12)7(5-18-21)19-10-17-4-6(11(13,14)15)9(16-2)20-10/h4-5H,3H2,1-2H3,(H2,16,17,19,20)
InChIKeyOWSZBYXWRBONNB-UHFFFAOYSA-N
MW320.71 g/mol
LogP3.15
Rot. Bonds4

About 2-N-(5-chloro-1-ethylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-(5-chloro-1-ethylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 69093462) has the molecular formula C11H12ClF3N6 and a molecular weight of 320.71 g/mol. Its IUPAC name is 2-N-(5-chloro-1-ethylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(5-chloro-1-ethylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID69093462
Molecular FormulaC11H12ClF3N6
Molecular Weight320.71 g/mol
Exact Mass320.08
IUPAC Name2-N-(5-chloro-1-ethylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCn1ncc(Nc2ncc(C(F)(F)F)c(NC)n2)c1Cl
InChIInChI=1S/C11H12ClF3N6/c1-3-21-8(12)7(5-18-21)19-10-17-4-6(11(13,14)15)9(16-2)20-10/h4-5H,3H2,1-2H3,(H2,16,17,19,20)
InChIKeyOWSZBYXWRBONNB-UHFFFAOYSA-N
XLogP3.15
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.71
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-(5-chloro-1-ethylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(5-chloro-1-ethylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 69093462) is 2-N-(5-chloro-1-ethylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(5-chloro-1-ethylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(5-chloro-1-ethylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is CCn1ncc(Nc2ncc(C(F)(F)F)c(NC)n2)c1Cl.
What is the InChIKey of 2-N-(5-chloro-1-ethylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is OWSZBYXWRBONNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N6/c1-3-21-8(12)7(5-18-21)19-10-17-4-6(11(13,14)15)9(16-2)20-10/h4-5H,3H2,1-2H3,(H2,16,17,19,20).
What are the key properties of 2-N-(5-chloro-1-ethylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-(5-chloro-1-ethylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 320.71 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-chloro-1-ethylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 69093462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).