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4-ethyl-2-N-(1-ethylpyrazol-3-yl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine

C12H17F3N6 — CID 151167383

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-ethyl-2-N-(1-ethylpyrazol-3-yl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine
SMILESCCn1ccc(NC2=NC(N)(CC)C(C(F)(F)F)=CN2)n1
InChIInChI=1S/C12H17F3N6/c1-3-11(16)8(12(13,14)15)7-17-10(19-11)18-9-5-6-21(4-2)20-9/h5-7H,3-4,16H2,1-2H3,(H2,17,18,19,20)
InChIKeyNBNZMELXMMYDIB-UHFFFAOYSA-N
MW302.30 g/mol
LogP1.79
Rot. Bonds3

About 4-ethyl-2-N-(1-ethylpyrazol-3-yl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine

4-ethyl-2-N-(1-ethylpyrazol-3-yl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine (PubChem CID 151167383) has the molecular formula C12H17F3N6 and a molecular weight of 302.30 g/mol. Its IUPAC name is 4-ethyl-2-N-(1-ethylpyrazol-3-yl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-ethyl-2-N-(1-ethylpyrazol-3-yl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine
PubChem CID151167383
Molecular FormulaC12H17F3N6
Molecular Weight302.30 g/mol
Exact Mass302.15
IUPAC Name4-ethyl-2-N-(1-ethylpyrazol-3-yl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine
SMILESCCn1ccc(NC2=NC(N)(CC)C(C(F)(F)F)=CN2)n1
InChIInChI=1S/C12H17F3N6/c1-3-11(16)8(12(13,14)15)7-17-10(19-11)18-9-5-6-21(4-2)20-9/h5-7H,3-4,16H2,1-2H3,(H2,17,18,19,20)
InChIKeyNBNZMELXMMYDIB-UHFFFAOYSA-N
XLogP1.79
TPSA80.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-N-(1-ethylpyrazol-3-yl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine?
The IUPAC name of 4-ethyl-2-N-(1-ethylpyrazol-3-yl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine (CID 151167383) is 4-ethyl-2-N-(1-ethylpyrazol-3-yl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine.
What is the SMILES notation for 4-ethyl-2-N-(1-ethylpyrazol-3-yl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine?
The canonical SMILES for 4-ethyl-2-N-(1-ethylpyrazol-3-yl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine is CCn1ccc(NC2=NC(N)(CC)C(C(F)(F)F)=CN2)n1.
What is the InChIKey of 4-ethyl-2-N-(1-ethylpyrazol-3-yl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine?
The InChIKey is NBNZMELXMMYDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N6/c1-3-11(16)8(12(13,14)15)7-17-10(19-11)18-9-5-6-21(4-2)20-9/h5-7H,3-4,16H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 4-ethyl-2-N-(1-ethylpyrazol-3-yl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine?
4-ethyl-2-N-(1-ethylpyrazol-3-yl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine has a molecular weight of 302.30 g/mol, XLogP of 1.79, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-N-(1-ethylpyrazol-3-yl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine is sourced from PubChem (CID 151167383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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