4-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N,N-diethylbutanamide

C21H32N6O2 — CID 60513518

IUPAC4-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N,N-diethylbutanamide
SMILESCCN(CC)C(=O)CCCNC(=O)Cc1c(C)nn(-c2nc(C)cc(C)n2)c1C
InChIInChI=1S/C21H32N6O2/c1-7-26(8-2)20(29)10-9-11-22-19(28)13-18-16(5)25-27(17(18)6)21-23-14(3)12-15(4)24-21/h12H,7-11,13H2,1-6H3,(H,22,28)
InChIKeyFJEMYAQMLTVIDY-UHFFFAOYSA-N
MW400.53 g/mol
LogP2.20
Rot. Bonds9

About 4-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N,N-diethylbutanamide

4-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N,N-diethylbutanamide (PubChem CID 60513518) has the molecular formula C21H32N6O2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 4-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N,N-diethylbutanamide.

Molecular Properties

Compound Name4-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N,N-diethylbutanamide
PubChem CID60513518
Molecular FormulaC21H32N6O2
Molecular Weight400.53 g/mol
Exact Mass400.26
IUPAC Name4-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N,N-diethylbutanamide
SMILESCCN(CC)C(=O)CCCNC(=O)Cc1c(C)nn(-c2nc(C)cc(C)n2)c1C
InChIInChI=1S/C21H32N6O2/c1-7-26(8-2)20(29)10-9-11-22-19(28)13-18-16(5)25-27(17(18)6)21-23-14(3)12-15(4)24-21/h12H,7-11,13H2,1-6H3,(H,22,28)
InChIKeyFJEMYAQMLTVIDY-UHFFFAOYSA-N
XLogP2.20
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N,N-diethylbutanamide with MolForge

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Related Compounds

methyl 4-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]butanoate
CID 31855694
N-(3-butoxypropyl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 31890158
N-[2-(diethylamino)propyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 55675692
N-[2-(diethylamino)-2-oxoethyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-methylacetamide
CID 39949622
2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[(2,4,6-trimethylpyrimidin-5-yl)methyl]acetamide
CID 99792583
2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3-methylphenyl)ethyl]acetamide
CID 47090245
2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-phenylsulfanylethyl)acetamide
CID 31908104
2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3-fluorophenyl)ethyl]acetamide
CID 31956505
2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N'-ethyl-N'-(4-methylphenyl)acetohydrazide
CID 31978876
4-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N-ethylbenzamide
CID 55802217
2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide
CID 55845656
2-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-methylpentanoic acid
CID 119211776

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N,N-diethylbutanamide?
The IUPAC name of 4-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N,N-diethylbutanamide (CID 60513518) is 4-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N,N-diethylbutanamide.
What is the SMILES notation for 4-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N,N-diethylbutanamide?
The canonical SMILES for 4-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N,N-diethylbutanamide is CCN(CC)C(=O)CCCNC(=O)Cc1c(C)nn(-c2nc(C)cc(C)n2)c1C.
What is the InChIKey of 4-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N,N-diethylbutanamide?
The InChIKey is FJEMYAQMLTVIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O2/c1-7-26(8-2)20(29)10-9-11-22-19(28)13-18-16(5)25-27(17(18)6)21-23-14(3)12-15(4)24-21/h12H,7-11,13H2,1-6H3,(H,22,28).
What are the key properties of 4-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N,N-diethylbutanamide?
4-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N,N-diethylbutanamide has a molecular weight of 400.53 g/mol, XLogP of 2.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N,N-diethylbutanamide is sourced from PubChem (CID 60513518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).