methyl 2-[[2-[4-(4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]acetyl]amino]-2-methylpropanoate

C22H28ClN3O4 — CID 137426243

IUPACmethyl 2-[[2-[4-(4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]acetyl]amino]-2-methylpropanoate
SMILESCCCCCc1nc(-c2ccc(Cl)cc2)cc(=O)n1CC(=O)NC(C)(C)C(=O)OC
InChIInChI=1S/C22H28ClN3O4/c1-5-6-7-8-18-24-17(15-9-11-16(23)12-10-15)13-20(28)26(18)14-19(27)25-22(2,3)21(29)30-4/h9-13H,5-8,14H2,1-4H3,(H,25,27)
InChIKeyQIGAAINAFAHAGJ-UHFFFAOYSA-N
MW433.94 g/mol
LogP3.36
Rot. Bonds9

About methyl 2-[[2-[4-(4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]acetyl]amino]-2-methylpropanoate

methyl 2-[[2-[4-(4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]acetyl]amino]-2-methylpropanoate (PubChem CID 137426243) has the molecular formula C22H28ClN3O4 and a molecular weight of 433.94 g/mol. Its IUPAC name is methyl 2-[[2-[4-(4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]acetyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-(4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]acetyl]amino]-2-methylpropanoate
PubChem CID137426243
Molecular FormulaC22H28ClN3O4
Molecular Weight433.94 g/mol
Exact Mass433.18
IUPAC Namemethyl 2-[[2-[4-(4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]acetyl]amino]-2-methylpropanoate
SMILESCCCCCc1nc(-c2ccc(Cl)cc2)cc(=O)n1CC(=O)NC(C)(C)C(=O)OC
InChIInChI=1S/C22H28ClN3O4/c1-5-6-7-8-18-24-17(15-9-11-16(23)12-10-15)13-20(28)26(18)14-19(27)25-22(2,3)21(29)30-4/h9-13H,5-8,14H2,1-4H3,(H,25,27)
InChIKeyQIGAAINAFAHAGJ-UHFFFAOYSA-N
XLogP3.36
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]-5-oxohexanamide
CID 158117873
2-[4-(4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 137426068
6-(4-chlorophenyl)-3-[5-(dimethylamino)-2-oxopentyl]-2-pentylpyrimidin-4-one
CID 157437574
N-(1-aminocyclopropyl)-2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetamide
CID 145024850
2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
CID 137426136
2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(2-sulfamoylethyl)acetamide
CID 137426070
2-[4-(2-acetamido-4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]acetic acid;N-[5-chloro-2-[6-oxo-1-(2-oxopropyl)-2-pentylpyrimidin-4-yl]phenyl]acetamide
CID 162004108
6-(4-chlorophenyl)-3-[2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-oxoethyl]-2-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 129198073
6-(4-methylphenyl)-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 130182392
2-[4-[3-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-2-oxopropyl]piperidin-1-yl]-N-methylacetamide
CID 148502641
N-(2-hydroxy-2-methylpropyl)-2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide
CID 137426159
3-[3-(1-butanoylpiperidin-4-yl)-2-oxopropyl]-6-(4-chlorophenyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 159449379

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]acetyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[[2-[4-(4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]acetyl]amino]-2-methylpropanoate (CID 137426243) is methyl 2-[[2-[4-(4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]acetyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[2-[4-(4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]acetyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[2-[4-(4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]acetyl]amino]-2-methylpropanoate is CCCCCc1nc(-c2ccc(Cl)cc2)cc(=O)n1CC(=O)NC(C)(C)C(=O)OC.
What is the InChIKey of methyl 2-[[2-[4-(4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]acetyl]amino]-2-methylpropanoate?
The InChIKey is QIGAAINAFAHAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O4/c1-5-6-7-8-18-24-17(15-9-11-16(23)12-10-15)13-20(28)26(18)14-19(27)25-22(2,3)21(29)30-4/h9-13H,5-8,14H2,1-4H3,(H,25,27).
What are the key properties of methyl 2-[[2-[4-(4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]acetyl]amino]-2-methylpropanoate?
methyl 2-[[2-[4-(4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]acetyl]amino]-2-methylpropanoate has a molecular weight of 433.94 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-(4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]acetyl]amino]-2-methylpropanoate is sourced from PubChem (CID 137426243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).