2-N-[1-[(2R)-1-iminobutan-2-yl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

C14H18F3N7 — CID 174690375

IUPAC2-N-[1-[(2R)-1-iminobutan-2-yl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILES[H]/N=C/[C@@H](CC)n1ncc(Nc2ncc(C(F)(F)F)c(NC)n2)c1C
InChIInChI=1S/C14H18F3N7/c1-4-9(5-18)24-8(2)11(7-21-24)22-13-20-6-10(14(15,16)17)12(19-3)23-13/h5-7,9,18H,4H2,1-3H3,(H2,19,20,22,23)/b18-5+/t9-/m1/s1
InChIKeyFIMJUSBXMOWFRT-NINDIBSOSA-N
MW341.34 g/mol
LogP3.39
Rot. Bonds6

About 2-N-[1-[(2R)-1-iminobutan-2-yl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-[1-[(2R)-1-iminobutan-2-yl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 174690375) has the molecular formula C14H18F3N7 and a molecular weight of 341.34 g/mol. Its IUPAC name is 2-N-[1-[(2R)-1-iminobutan-2-yl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-[(2R)-1-iminobutan-2-yl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID174690375
Molecular FormulaC14H18F3N7
Molecular Weight341.34 g/mol
Exact Mass341.16
IUPAC Name2-N-[1-[(2R)-1-iminobutan-2-yl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILES[H]/N=C/[C@@H](CC)n1ncc(Nc2ncc(C(F)(F)F)c(NC)n2)c1C
InChIInChI=1S/C14H18F3N7/c1-4-9(5-18)24-8(2)11(7-21-24)22-13-20-6-10(14(15,16)17)12(19-3)23-13/h5-7,9,18H,4H2,1-3H3,(H2,19,20,22,23)/b18-5+/t9-/m1/s1
InChIKeyFIMJUSBXMOWFRT-NINDIBSOSA-N
XLogP3.39
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-N-[1-[(2R)-1-methoxybut-3-en-2-yl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 126536023
2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 69093010
2,2-dimethyl-3-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 69093123
(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-N-[1-[(2R)-2-(difluoromethoxy)propyl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 135374813
4-N-methyl-2-N-(1-methyl-5-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093451
4-N-methyl-2-N-[5-methyl-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093112
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-(methylamino)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093300
4-N-methyl-2-N-[3-methyl-2-(methylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174321925
2-methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]heptanamide
CID 174690384
4-N-methyl-2-N-[5-methyl-1-[(1R,3R)-3-(triazol-2-yl)cyclopentyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 140943577

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[(2R)-1-iminobutan-2-yl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[1-[(2R)-1-iminobutan-2-yl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 174690375) is 2-N-[1-[(2R)-1-iminobutan-2-yl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[1-[(2R)-1-iminobutan-2-yl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[1-[(2R)-1-iminobutan-2-yl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is [H]/N=C/[C@@H](CC)n1ncc(Nc2ncc(C(F)(F)F)c(NC)n2)c1C.
What is the InChIKey of 2-N-[1-[(2R)-1-iminobutan-2-yl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is FIMJUSBXMOWFRT-NINDIBSOSA-N. The full InChI is InChI=1S/C14H18F3N7/c1-4-9(5-18)24-8(2)11(7-21-24)22-13-20-6-10(14(15,16)17)12(19-3)23-13/h5-7,9,18H,4H2,1-3H3,(H2,19,20,22,23)/b18-5+/t9-/m1/s1.
What are the key properties of 2-N-[1-[(2R)-1-iminobutan-2-yl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-[1-[(2R)-1-iminobutan-2-yl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 341.34 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-[(2R)-1-iminobutan-2-yl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 174690375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).