ethyl 3-[4-[[1-(1,3-benzodioxol-5-yl)-2-(butylamino)-2-oxoethyl]-benzylamino]-4-oxobutyl]-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C38H43N5O9 — CID 5461736

IUPACethyl 3-[4-[[1-(1,3-benzodioxol-5-yl)-2-(butylamino)-2-oxoethyl]-benzylamino]-4-oxobutyl]-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCNC(=O)C(c1ccc2c(c1)OCO2)N(Cc1ccccc1)C(=O)CCCN1C(=O)NC(c2ccc([N+](=O)[O-])cc2)C(C(=O)OCC)=C1C
InChIInChI=1S/C38H43N5O9/c1-4-6-20-39-36(45)35(28-16-19-30-31(22-28)52-24-51-30)42(23-26-11-8-7-9-12-26)32(44)13-10-21-41-25(3)33(37(46)50-5-2)34(40-38(41)47)27-14-17-29(18-15-27)43(48)49/h7-9,11-12,14-19,22,34-35H,4-6,10,13,20-21,23-24H2,1-3H3,(H,39,45)(H,40,47)
InChIKeyMGGLPWPRRSWBLD-UHFFFAOYSA-N
MW713.79 g/mol
LogP5.69
Rot. Bonds16

About ethyl 3-[4-[[1-(1,3-benzodioxol-5-yl)-2-(butylamino)-2-oxoethyl]-benzylamino]-4-oxobutyl]-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl 3-[4-[[1-(1,3-benzodioxol-5-yl)-2-(butylamino)-2-oxoethyl]-benzylamino]-4-oxobutyl]-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 5461736) has the molecular formula C38H43N5O9 and a molecular weight of 713.79 g/mol. Its IUPAC name is ethyl 3-[4-[[1-(1,3-benzodioxol-5-yl)-2-(butylamino)-2-oxoethyl]-benzylamino]-4-oxobutyl]-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-[[1-(1,3-benzodioxol-5-yl)-2-(butylamino)-2-oxoethyl]-benzylamino]-4-oxobutyl]-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID5461736
Molecular FormulaC38H43N5O9
Molecular Weight713.79 g/mol
Exact Mass713.31
IUPAC Nameethyl 3-[4-[[1-(1,3-benzodioxol-5-yl)-2-(butylamino)-2-oxoethyl]-benzylamino]-4-oxobutyl]-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCNC(=O)C(c1ccc2c(c1)OCO2)N(Cc1ccccc1)C(=O)CCCN1C(=O)NC(c2ccc([N+](=O)[O-])cc2)C(C(=O)OCC)=C1C
InChIInChI=1S/C38H43N5O9/c1-4-6-20-39-36(45)35(28-16-19-30-31(22-28)52-24-51-30)42(23-26-11-8-7-9-12-26)32(44)13-10-21-41-25(3)33(37(46)50-5-2)34(40-38(41)47)27-14-17-29(18-15-27)43(48)49/h7-9,11-12,14-19,22,34-35H,4-6,10,13,20-21,23-24H2,1-3H3,(H,39,45)(H,40,47)
InChIKeyMGGLPWPRRSWBLD-UHFFFAOYSA-N
XLogP5.69
TPSA169.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.79
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 3-[4-[[1-(1,3-benzodioxol-5-yl)-2-(butylamino)-2-oxoethyl]-benzylamino]-4-oxobutyl]-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[1-(1,3-benzodioxol-5-yl)-2-(butylamino)-2-oxoethyl]-benzylamino]-4-oxobutyl]-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-[4-[[1-(1,3-benzodioxol-5-yl)-2-(butylamino)-2-oxoethyl]-benzylamino]-4-oxobutyl]-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 5461736) is ethyl 3-[4-[[1-(1,3-benzodioxol-5-yl)-2-(butylamino)-2-oxoethyl]-benzylamino]-4-oxobutyl]-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-[4-[[1-(1,3-benzodioxol-5-yl)-2-(butylamino)-2-oxoethyl]-benzylamino]-4-oxobutyl]-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-[4-[[1-(1,3-benzodioxol-5-yl)-2-(butylamino)-2-oxoethyl]-benzylamino]-4-oxobutyl]-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCCCNC(=O)C(c1ccc2c(c1)OCO2)N(Cc1ccccc1)C(=O)CCCN1C(=O)NC(c2ccc([N+](=O)[O-])cc2)C(C(=O)OCC)=C1C.
What is the InChIKey of ethyl 3-[4-[[1-(1,3-benzodioxol-5-yl)-2-(butylamino)-2-oxoethyl]-benzylamino]-4-oxobutyl]-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is MGGLPWPRRSWBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N5O9/c1-4-6-20-39-36(45)35(28-16-19-30-31(22-28)52-24-51-30)42(23-26-11-8-7-9-12-26)32(44)13-10-21-41-25(3)33(37(46)50-5-2)34(40-38(41)47)27-14-17-29(18-15-27)43(48)49/h7-9,11-12,14-19,22,34-35H,4-6,10,13,20-21,23-24H2,1-3H3,(H,39,45)(H,40,47).
What are the key properties of ethyl 3-[4-[[1-(1,3-benzodioxol-5-yl)-2-(butylamino)-2-oxoethyl]-benzylamino]-4-oxobutyl]-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl 3-[4-[[1-(1,3-benzodioxol-5-yl)-2-(butylamino)-2-oxoethyl]-benzylamino]-4-oxobutyl]-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 713.79 g/mol, XLogP of 5.69, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[1-(1,3-benzodioxol-5-yl)-2-(butylamino)-2-oxoethyl]-benzylamino]-4-oxobutyl]-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 5461736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).