4-N-ethyl-2-N-(3-methyl-1-methylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C12H15F3N6O2S — CID 69093070

IUPAC4-N-ethyl-2-N-(3-methyl-1-methylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2cn(S(C)(=O)=O)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C12H15F3N6O2S/c1-4-16-10-8(12(13,14)15)5-17-11(19-10)18-9-6-21(20-7(9)2)24(3,22)23/h5-6H,4H2,1-3H3,(H2,16,17,18,19)
InChIKeyLLDXOXJFKMLSPW-UHFFFAOYSA-N
MW364.35 g/mol
LogP1.98
Rot. Bonds5

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

4-N-ethyl-2-N-(3-methyl-1-methylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 69093070) has the molecular formula C12H15F3N6O2S and a molecular weight of 364.35 g/mol. Its IUPAC name is 4-N-ethyl-2-N-(3-methyl-1-methylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-2-N-(3-methyl-1-methylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID69093070
Molecular FormulaC12H15F3N6O2S
Molecular Weight364.35 g/mol
Exact Mass364.09
IUPAC Name4-N-ethyl-2-N-(3-methyl-1-methylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2cn(S(C)(=O)=O)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C12H15F3N6O2S/c1-4-16-10-8(12(13,14)15)5-17-11(19-10)18-9-6-21(20-7(9)2)24(3,22)23/h5-6H,4H2,1-3H3,(H2,16,17,18,19)
InChIKeyLLDXOXJFKMLSPW-UHFFFAOYSA-N
XLogP1.98
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-N-ethyl-2-N-(1-ethylsulfonyl-3-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093355
4-N-methyl-2-N-(3-methyl-1-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093697
4-N-ethyl-2-N-[3-methyl-1-[2-(1-methylpyrazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093259
2-N-[1-[(7R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7-yl]-3-methylpyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 140943539
4-N-ethyl-2-N-[3-methyl-1-[(4R)-1,4,5,6-tetrahydrocyclopenta[d]imidazol-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 166595973
4-N-ethyl-2-N-[5-methyl-1-[(2R)-2-methylcyclopropyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 146606154
2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]-N,2-dimethylpropanamide
CID 69082929
2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methyl-1H-pyrazol-2-ium-2-yl]-3-fluoro-2-(fluoromethyl)propanenitrile
CID 164740929
2-N-(5-tert-butyl-1H-pyrazol-4-yl)-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 141336709
N,2,2-trimethyl-N-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]propanamide
CID 155414974
2-N-[1-[(2R)-1-(difluoromethoxy)propan-2-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 166595821
2-N-[3-cyclopropyl-1-[(1S,2R)-2-methylcyclopropyl]pyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 146606632

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-2-N-(3-methyl-1-methylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-ethyl-2-N-(3-methyl-1-methylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 69093070) is 4-N-ethyl-2-N-(3-methyl-1-methylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-ethyl-2-N-(3-methyl-1-methylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-ethyl-2-N-(3-methyl-1-methylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is CCNc1nc(Nc2cn(S(C)(=O)=O)nc2C)ncc1C(F)(F)F.
What is the InChIKey of 4-N-ethyl-2-N-(3-methyl-1-methylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is LLDXOXJFKMLSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N6O2S/c1-4-16-10-8(12(13,14)15)5-17-11(19-10)18-9-6-21(20-7(9)2)24(3,22)23/h5-6H,4H2,1-3H3,(H2,16,17,18,19).
What are the key properties of 4-N-ethyl-2-N-(3-methyl-1-methylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-ethyl-2-N-(3-methyl-1-methylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 364.35 g/mol, XLogP of 1.98, 5 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-(3-methyl-1-methylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 69093070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).