4-butanimidoyl-N-(1,5-dimethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C14H17F3N6 — CID 175279886

IUPAC4-butanimidoyl-N-(1,5-dimethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILES[H]/N=C(\CCC)c1nc(Nc2cnn(C)c2C)ncc1C(F)(F)F
InChIInChI=1S/C14H17F3N6/c1-4-5-10(18)12-9(14(15,16)17)6-19-13(22-12)21-11-7-20-23(3)8(11)2/h6-7,18H,4-5H2,1-3H3,(H,19,21,22)/b18-10+
InChIKeyHFSNSEOCZYHILF-VCHYOVAHSA-N
MW326.33 g/mol
LogP3.45
Rot. Bonds5

About 4-butanimidoyl-N-(1,5-dimethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine

4-butanimidoyl-N-(1,5-dimethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 175279886) has the molecular formula C14H17F3N6 and a molecular weight of 326.33 g/mol. Its IUPAC name is 4-butanimidoyl-N-(1,5-dimethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-butanimidoyl-N-(1,5-dimethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID175279886
Molecular FormulaC14H17F3N6
Molecular Weight326.33 g/mol
Exact Mass326.15
IUPAC Name4-butanimidoyl-N-(1,5-dimethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILES[H]/N=C(\CCC)c1nc(Nc2cnn(C)c2C)ncc1C(F)(F)F
InChIInChI=1S/C14H17F3N6/c1-4-5-10(18)12-9(14(15,16)17)6-19-13(22-12)21-11-7-20-23(3)8(11)2/h6-7,18H,4-5H2,1-3H3,(H,19,21,22)/b18-10+
InChIKeyHFSNSEOCZYHILF-VCHYOVAHSA-N
XLogP3.45
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-N-methyl-2-N-[1-methyl-5-(methylamino)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093300
2-N-[1-[(2R)-1-iminobutan-2-yl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174690375
4-cyclopropyl-N-[1-(2-fluoroethyl)-5-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 135374556
2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]-N,2-dimethylpropanamide
CID 69082929
4-N-ethyl-2-N-[5-methyl-1-[(2R)-2-methylcyclopropyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 146606154
2-N-(1-cyclopentyl-5-methylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 145419887
4-N-methyl-2-N-(1-methyl-5-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093451
2-methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]heptanamide
CID 174690384
6-chloro-N-(1,5-dimethylpyrazol-4-yl)-7-fluoroquinazolin-2-amine
CID 162747889
(2S)-3,3-difluoro-2-methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 166596292
2,2-dimethyl-3-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 69093123
4-N-methyl-2-N-(1-methylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 171597629

Frequently Asked Questions

What is the IUPAC name of 4-butanimidoyl-N-(1,5-dimethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-butanimidoyl-N-(1,5-dimethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 175279886) is 4-butanimidoyl-N-(1,5-dimethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-butanimidoyl-N-(1,5-dimethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-butanimidoyl-N-(1,5-dimethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine is [H]/N=C(\CCC)c1nc(Nc2cnn(C)c2C)ncc1C(F)(F)F.
What is the InChIKey of 4-butanimidoyl-N-(1,5-dimethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is HFSNSEOCZYHILF-VCHYOVAHSA-N. The full InChI is InChI=1S/C14H17F3N6/c1-4-5-10(18)12-9(14(15,16)17)6-19-13(22-12)21-11-7-20-23(3)8(11)2/h6-7,18H,4-5H2,1-3H3,(H,19,21,22)/b18-10+.
What are the key properties of 4-butanimidoyl-N-(1,5-dimethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
4-butanimidoyl-N-(1,5-dimethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 326.33 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butanimidoyl-N-(1,5-dimethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 175279886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).