N-[(1-ethylimidazol-2-yl)methyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C18H22F3N7O2 — CID 154888746

IUPACN-[(1-ethylimidazol-2-yl)methyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCCn1ccnc1CNc1nccc(-c2c(C)nn(C)c2C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N7.C2HF3O2/c1-5-23-9-8-17-14(23)10-19-16-18-7-6-13(20-16)15-11(2)21-22(4)12(15)3;3-2(4,5)1(6)7/h6-9H,5,10H2,1-4H3,(H,18,19,20);(H,6,7)
InChIKeyNVKBUKRBUMUYOP-UHFFFAOYSA-N
MW425.42 g/mol
LogP2.96
Rot. Bonds5

About N-[(1-ethylimidazol-2-yl)methyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid

N-[(1-ethylimidazol-2-yl)methyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 154888746) has the molecular formula C18H22F3N7O2 and a molecular weight of 425.42 g/mol. Its IUPAC name is N-[(1-ethylimidazol-2-yl)methyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(1-ethylimidazol-2-yl)methyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID154888746
Molecular FormulaC18H22F3N7O2
Molecular Weight425.42 g/mol
Exact Mass425.18
IUPAC NameN-[(1-ethylimidazol-2-yl)methyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCCn1ccnc1CNc1nccc(-c2c(C)nn(C)c2C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N7.C2HF3O2/c1-5-23-9-8-17-14(23)10-19-16-18-7-6-13(20-16)15-11(2)21-22(4)12(15)3;3-2(4,5)1(6)7/h6-9H,5,10H2,1-4H3,(H,18,19,20);(H,6,7)
InChIKeyNVKBUKRBUMUYOP-UHFFFAOYSA-N
XLogP2.96
TPSA110.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 154925180
N-(2-methylprop-2-enyl)-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine
CID 46993257
1-methyl-4-[2-[[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]piperidin-4-ol
CID 46999637
N-[(3-chlorophenyl)methyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine
CID 46984116
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine
CID 47000569
N-[2-(1,3-thiazol-4-yl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine
CID 46996147
N-cyclobutyl-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine
CID 46985481
1-ethyl-2-methylimidazole;2,2,2-trifluoroacetic acid
CID 171928929
N-(oxolan-2-ylmethyl)-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine
CID 46990297
4-(1,3-dimethylpyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 154924610
N-[(1-ethylimidazol-2-yl)methyl]-2-methylpyridin-3-amine
CID 79041847
tert-butyl N-[4-[(1-ethylimidazol-2-yl)methylamino]phenyl]carbamate
CID 103756740

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylimidazol-2-yl)methyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(1-ethylimidazol-2-yl)methyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 154888746) is N-[(1-ethylimidazol-2-yl)methyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(1-ethylimidazol-2-yl)methyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(1-ethylimidazol-2-yl)methyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid is CCn1ccnc1CNc1nccc(-c2c(C)nn(C)c2C)n1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(1-ethylimidazol-2-yl)methyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is NVKBUKRBUMUYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7.C2HF3O2/c1-5-23-9-8-17-14(23)10-19-16-18-7-6-13(20-16)15-11(2)21-22(4)12(15)3;3-2(4,5)1(6)7/h6-9H,5,10H2,1-4H3,(H,18,19,20);(H,6,7).
What are the key properties of N-[(1-ethylimidazol-2-yl)methyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
N-[(1-ethylimidazol-2-yl)methyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 425.42 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylimidazol-2-yl)methyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154888746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).