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

C18H21F3N8 — CID 140943532

IUPAC4-N-ethyl-2-N-[5-methyl-1-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2cnn(C3CC(n4cccn4)C3)c2C)ncc1C(F)(F)F
InChIInChI=1S/C18H21F3N8/c1-3-22-16-14(18(19,20)21)9-23-17(27-16)26-15-10-25-29(11(15)2)13-7-12(8-13)28-6-4-5-24-28/h4-6,9-10,12-13H,3,7-8H2,1-2H3,(H2,22,23,26,27)
InChIKeyBAATWKDQHLUECZ-UHFFFAOYSA-N
MW406.42 g/mol
LogP3.95
Rot. Bonds6

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

4-N-ethyl-2-N-[5-methyl-1-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 140943532) has the molecular formula C18H21F3N8 and a molecular weight of 406.42 g/mol. Its IUPAC name is 4-N-ethyl-2-N-[5-methyl-1-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-2-N-[5-methyl-1-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID140943532
Molecular FormulaC18H21F3N8
Molecular Weight406.42 g/mol
Exact Mass406.18
IUPAC Name4-N-ethyl-2-N-[5-methyl-1-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2cnn(C3CC(n4cccn4)C3)c2C)ncc1C(F)(F)F
InChIInChI=1S/C18H21F3N8/c1-3-22-16-14(18(19,20)21)9-23-17(27-16)26-15-10-25-29(11(15)2)13-7-12(8-13)28-6-4-5-24-28/h4-6,9-10,12-13H,3,7-8H2,1-2H3,(H2,22,23,26,27)
InChIKeyBAATWKDQHLUECZ-UHFFFAOYSA-N
XLogP3.95
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Dnl-201
CID 69093374
N2-(3-(2-(2H-1,2,3-Triazol-2-yl)propan-2-yl)-1-cyclopropyl-1H-pyrazol-5-yl)-N4-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 132232498
2-Methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 69092949
3-[3-Methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 67814206
3-[5-Methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 67818467
2-N-(1-ethyl-3-methylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 67988921
4-N-methyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093006
2,2-Dimethyl-3-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 69093123
1-[3-Methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carbonitrile
CID 69093717
2-N-(1,5-dimethylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69281523
4-N-methyl-2-N-(3-methyl-1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69281529
2-N-(1,3-dimethylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69281678

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-2-N-[5-methyl-1-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-ethyl-2-N-[5-methyl-1-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 140943532) is 4-N-ethyl-2-N-[5-methyl-1-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-ethyl-2-N-[5-methyl-1-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-ethyl-2-N-[5-methyl-1-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CCNc1nc(Nc2cnn(C3CC(n4cccn4)C3)c2C)ncc1C(F)(F)F.
What is the InChIKey of 4-N-ethyl-2-N-[5-methyl-1-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is BAATWKDQHLUECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N8/c1-3-22-16-14(18(19,20)21)9-23-17(27-16)26-15-10-25-29(11(15)2)13-7-12(8-13)28-6-4-5-24-28/h4-6,9-10,12-13H,3,7-8H2,1-2H3,(H2,22,23,26,27).
What are the key properties of 4-N-ethyl-2-N-[5-methyl-1-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-ethyl-2-N-[5-methyl-1-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 406.42 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-2-N-[5-methyl-1-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 140943532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).