2-N-[1-[(2R)-1-methoxybut-3-en-2-yl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

C15H19F3N6O — CID 126536023

IUPAC2-N-[1-[(2R)-1-methoxybut-3-en-2-yl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESC=C[C@H](COC)n1ncc(Nc2ncc(C(F)(F)F)c(NC)n2)c1C
InChIInChI=1S/C15H19F3N6O/c1-5-10(8-25-4)24-9(2)12(7-21-24)22-14-20-6-11(15(16,17)18)13(19-3)23-14/h5-7,10H,1,8H2,2-4H3,(H2,19,20,22,23)/t10-/m1/s1
InChIKeyBCAXYEQCPHKZMH-SNVBAGLBSA-N
MW356.35 g/mol
LogP3.16
Rot. Bonds7

About 2-N-[1-[(2R)-1-methoxybut-3-en-2-yl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-[1-[(2R)-1-methoxybut-3-en-2-yl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 126536023) has the molecular formula C15H19F3N6O and a molecular weight of 356.35 g/mol. Its IUPAC name is 2-N-[1-[(2R)-1-methoxybut-3-en-2-yl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-[(2R)-1-methoxybut-3-en-2-yl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID126536023
Molecular FormulaC15H19F3N6O
Molecular Weight356.35 g/mol
Exact Mass356.16
IUPAC Name2-N-[1-[(2R)-1-methoxybut-3-en-2-yl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESC=C[C@H](COC)n1ncc(Nc2ncc(C(F)(F)F)c(NC)n2)c1C
InChIInChI=1S/C15H19F3N6O/c1-5-10(8-25-4)24-9(2)12(7-21-24)22-14-20-6-11(15(16,17)18)13(19-3)23-14/h5-7,10H,1,8H2,2-4H3,(H2,19,20,22,23)/t10-/m1/s1
InChIKeyBCAXYEQCPHKZMH-SNVBAGLBSA-N
XLogP3.16
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-N-[1-[(2R)-1-iminobutan-2-yl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174690375
2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 69093010
2-N-[1-[(2R)-2-(difluoromethoxy)propyl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 135374813
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
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
2-N-[5-chloro-1-[2-(difluoromethoxy)ethyl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 135374404
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-(1-methyl-5-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093451
2-N-(2-methoxy-5-methyl-4-pyridinyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 118896267
2-methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]heptanamide
CID 174690384

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[(2R)-1-methoxybut-3-en-2-yl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 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) is 2-N-[1-[(2R)-1-methoxybut-3-en-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-methoxybut-3-en-2-yl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[1-[(2R)-1-methoxybut-3-en-2-yl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is C=C[C@H](COC)n1ncc(Nc2ncc(C(F)(F)F)c(NC)n2)c1C.
What is the InChIKey of 2-N-[1-[(2R)-1-methoxybut-3-en-2-yl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is BCAXYEQCPHKZMH-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H19F3N6O/c1-5-10(8-25-4)24-9(2)12(7-21-24)22-14-20-6-11(15(16,17)18)13(19-3)23-14/h5-7,10H,1,8H2,2-4H3,(H2,19,20,22,23)/t10-/m1/s1.
What are the key properties of 2-N-[1-[(2R)-1-methoxybut-3-en-2-yl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-[1-[(2R)-1-methoxybut-3-en-2-yl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 356.35 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-[(2R)-1-methoxybut-3-en-2-yl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 126536023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).