N-[4-amino-6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]pyrimidin-2-yl]-4-ethoxybutanamide

C23H27F3N4O2 — CID 134099882

IUPACN-[4-amino-6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]pyrimidin-2-yl]-4-ethoxybutanamide
SMILESCCOCCCC(=O)Nc1nc(C)c(C#CC(C)(C)c2ccc(C(F)(F)F)cc2)c(N)n1
InChIInChI=1S/C23H27F3N4O2/c1-5-32-14-6-7-19(31)29-21-28-15(2)18(20(27)30-21)12-13-22(3,4)16-8-10-17(11-9-16)23(24,25)26/h8-11H,5-7,14H2,1-4H3,(H3,27,28,29,30,31)
InChIKeyRVCNNEFMDLGSGM-UHFFFAOYSA-N
MW448.49 g/mol
LogP4.47
Rot. Bonds7

About N-[4-amino-6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]pyrimidin-2-yl]-4-ethoxybutanamide

N-[4-amino-6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]pyrimidin-2-yl]-4-ethoxybutanamide (PubChem CID 134099882) has the molecular formula C23H27F3N4O2 and a molecular weight of 448.49 g/mol. Its IUPAC name is N-[4-amino-6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]pyrimidin-2-yl]-4-ethoxybutanamide.

Molecular Properties

Compound NameN-[4-amino-6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]pyrimidin-2-yl]-4-ethoxybutanamide
PubChem CID134099882
Molecular FormulaC23H27F3N4O2
Molecular Weight448.49 g/mol
Exact Mass448.21
IUPAC NameN-[4-amino-6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]pyrimidin-2-yl]-4-ethoxybutanamide
SMILESCCOCCCC(=O)Nc1nc(C)c(C#CC(C)(C)c2ccc(C(F)(F)F)cc2)c(N)n1
InChIInChI=1S/C23H27F3N4O2/c1-5-32-14-6-7-19(31)29-21-28-15(2)18(20(27)30-21)12-13-22(3,4)16-8-10-17(11-9-16)23(24,25)26/h8-11H,5-7,14H2,1-4H3,(H3,27,28,29,30,31)
InChIKeyRVCNNEFMDLGSGM-UHFFFAOYSA-N
XLogP4.47
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]pyrimidine-2,4-diamine
CID 21467974
6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]-2-N,4-N-dipropylpyrimidine-2,4-diamine
CID 171984803
N-(3-ethoxypropyl)-4-(trifluoromethyl)aniline
CID 62648259
N-(5-bromo-6-methyl-2-pyridinyl)-4-ethoxybutanamide
CID 79116971
N-(5-amino-2-methylphenyl)-4-ethoxybutanamide
CID 16793832
4-ethoxy-N-phenylbutanamide
CID 112728021
N-(3-amino-5-fluorophenyl)-4-ethoxybutanamide
CID 107334101
N-(5-amino-2-methylphenyl)-4-(3,3,3-trifluoropropoxy)butanamide
CID 82961312
N-(2-cyano-3-methylphenyl)-4-ethoxybutanamide
CID 113241608
3-ethoxy-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propan-1-amine
CID 43196227
N-[4-(1-amino-2-methylpropan-2-yl)phenyl]-3-ethoxypropanamide
CID 55091452
1-[3-[4-amino-2-(ethoxymethyl)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 22729795

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]pyrimidin-2-yl]-4-ethoxybutanamide?
The IUPAC name of N-[4-amino-6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]pyrimidin-2-yl]-4-ethoxybutanamide (CID 134099882) is N-[4-amino-6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]pyrimidin-2-yl]-4-ethoxybutanamide.
What is the SMILES notation for N-[4-amino-6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]pyrimidin-2-yl]-4-ethoxybutanamide?
The canonical SMILES for N-[4-amino-6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]pyrimidin-2-yl]-4-ethoxybutanamide is CCOCCCC(=O)Nc1nc(C)c(C#CC(C)(C)c2ccc(C(F)(F)F)cc2)c(N)n1.
What is the InChIKey of N-[4-amino-6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]pyrimidin-2-yl]-4-ethoxybutanamide?
The InChIKey is RVCNNEFMDLGSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O2/c1-5-32-14-6-7-19(31)29-21-28-15(2)18(20(27)30-21)12-13-22(3,4)16-8-10-17(11-9-16)23(24,25)26/h8-11H,5-7,14H2,1-4H3,(H3,27,28,29,30,31).
What are the key properties of N-[4-amino-6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]pyrimidin-2-yl]-4-ethoxybutanamide?
N-[4-amino-6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]pyrimidin-2-yl]-4-ethoxybutanamide has a molecular weight of 448.49 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]pyrimidin-2-yl]-4-ethoxybutanamide is sourced from PubChem (CID 134099882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).