6-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidine-2,4-diamine

C14H11F3N6 — CID 167877515

IUPAC6-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidine-2,4-diamine
SMILESNc1cc(-c2cnn(-c3cccc(C(F)(F)F)c3)c2)nc(N)n1
InChIInChI=1S/C14H11F3N6/c15-14(16,17)9-2-1-3-10(4-9)23-7-8(6-20-23)11-5-12(18)22-13(19)21-11/h1-7H,(H4,18,19,21,22)
InChIKeyWQDLSNGDRKYIRS-UHFFFAOYSA-N
MW320.28 g/mol
LogP2.51
Rot. Bonds2

About 6-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidine-2,4-diamine

6-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidine-2,4-diamine (PubChem CID 167877515) has the molecular formula C14H11F3N6 and a molecular weight of 320.28 g/mol. Its IUPAC name is 6-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidine-2,4-diamine
PubChem CID167877515
Molecular FormulaC14H11F3N6
Molecular Weight320.28 g/mol
Exact Mass320.10
IUPAC Name6-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidine-2,4-diamine
SMILESNc1cc(-c2cnn(-c3cccc(C(F)(F)F)c3)c2)nc(N)n1
InChIInChI=1S/C14H11F3N6/c15-14(16,17)9-2-1-3-10(4-9)23-7-8(6-20-23)11-5-12(18)22-13(19)21-11/h1-7H,(H4,18,19,21,22)
InChIKeyWQDLSNGDRKYIRS-UHFFFAOYSA-N
XLogP2.51
TPSA95.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.28
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidine-2,4-diamine?
The IUPAC name of 6-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidine-2,4-diamine (CID 167877515) is 6-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidine-2,4-diamine is Nc1cc(-c2cnn(-c3cccc(C(F)(F)F)c3)c2)nc(N)n1.
What is the InChIKey of 6-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidine-2,4-diamine?
The InChIKey is WQDLSNGDRKYIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N6/c15-14(16,17)9-2-1-3-10(4-9)23-7-8(6-20-23)11-5-12(18)22-13(19)21-11/h1-7H,(H4,18,19,21,22).
What are the key properties of 6-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidine-2,4-diamine?
6-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidine-2,4-diamine has a molecular weight of 320.28 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 167877515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).