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

C18H25N5O3 — CID 31855694

IUPACmethyl 4-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)Cc1c(C)nn(-c2nc(C)cc(C)n2)c1C
InChIInChI=1S/C18H25N5O3/c1-11-9-12(2)21-18(20-11)23-14(4)15(13(3)22-23)10-16(24)19-8-6-7-17(25)26-5/h9H,6-8,10H2,1-5H3,(H,19,24)
InChIKeyCHNAWKYWMGSKJO-UHFFFAOYSA-N
MW359.43 g/mol
LogP1.51
Rot. Bonds7

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

methyl 4-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]butanoate (PubChem CID 31855694) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is methyl 4-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]butanoate
PubChem CID31855694
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Namemethyl 4-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)Cc1c(C)nn(-c2nc(C)cc(C)n2)c1C
InChIInChI=1S/C18H25N5O3/c1-11-9-12(2)21-18(20-11)23-14(4)15(13(3)22-23)10-16(24)19-8-6-7-17(25)26-5/h9H,6-8,10H2,1-5H3,(H,19,24)
InChIKeyCHNAWKYWMGSKJO-UHFFFAOYSA-N
XLogP1.51
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

4-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N,N-diethylbutanamide
CID 60513518
N-(3-butoxypropyl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 31890158
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
N-[2-(diethylamino)propyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 55675692
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 55596547
4-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N-ethylbenzamide
CID 55802217
2-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-methylpentanoic acid
CID 119211776
2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N'-ethyl-N'-(4-methylphenyl)acetohydrazide
CID 31978876
2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide
CID 56524198

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]butanoate (CID 31855694) is methyl 4-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]butanoate is COC(=O)CCCNC(=O)Cc1c(C)nn(-c2nc(C)cc(C)n2)c1C.
What is the InChIKey of methyl 4-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]butanoate?
The InChIKey is CHNAWKYWMGSKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-11-9-12(2)21-18(20-11)23-14(4)15(13(3)22-23)10-16(24)19-8-6-7-17(25)26-5/h9H,6-8,10H2,1-5H3,(H,19,24).
What are the key properties of methyl 4-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]butanoate?
methyl 4-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]butanoate has a molecular weight of 359.43 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]butanoate is sourced from PubChem (CID 31855694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).