2-methylpropyl 6-[4-[(4-ethoxy-4-oxobutanoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C23H31N3O5S — CID 5154620

IUPAC2-methylpropyl 6-[4-[(4-ethoxy-4-oxobutanoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)CCC(=O)Nc1ccc(C2NC(=S)N(C)C(C)=C2C(=O)OCC(C)C)cc1
InChIInChI=1S/C23H31N3O5S/c1-6-30-19(28)12-11-18(27)24-17-9-7-16(8-10-17)21-20(22(29)31-13-14(2)3)15(4)26(5)23(32)25-21/h7-10,14,21H,6,11-13H2,1-5H3,(H,24,27)(H,25,32)
InChIKeyAJKJVGNGIADLAQ-UHFFFAOYSA-N
MW461.58 g/mol
LogP3.30
Rot. Bonds9

About 2-methylpropyl 6-[4-[(4-ethoxy-4-oxobutanoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

2-methylpropyl 6-[4-[(4-ethoxy-4-oxobutanoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 5154620) has the molecular formula C23H31N3O5S and a molecular weight of 461.58 g/mol. Its IUPAC name is 2-methylpropyl 6-[4-[(4-ethoxy-4-oxobutanoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 6-[4-[(4-ethoxy-4-oxobutanoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID5154620
Molecular FormulaC23H31N3O5S
Molecular Weight461.58 g/mol
Exact Mass461.20
IUPAC Name2-methylpropyl 6-[4-[(4-ethoxy-4-oxobutanoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)CCC(=O)Nc1ccc(C2NC(=S)N(C)C(C)=C2C(=O)OCC(C)C)cc1
InChIInChI=1S/C23H31N3O5S/c1-6-30-19(28)12-11-18(27)24-17-9-7-16(8-10-17)21-20(22(29)31-13-14(2)3)15(4)26(5)23(32)25-21/h7-10,14,21H,6,11-13H2,1-5H3,(H,24,27)(H,25,32)
InChIKeyAJKJVGNGIADLAQ-UHFFFAOYSA-N
XLogP3.30
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methylpropyl 6-[4-[(4-ethoxy-4-oxobutanoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylpropyl 6-[4-(dimethylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3475189
2-methylpropyl (6S)-3,4-dimethyl-6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 93101732
2-methylpropyl 6-[4-(cyclobutanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3882194
ethyl 3,4-dimethyl-2-sulfanylidene-6-[4-(tetradecanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 4290828
2-methylpropyl 6-[4-(butylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4656390
2-methylpropyl (6R)-3,4-dimethyl-6-[3-(pentanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7260725
ethyl (6R)-6-(4-acetamidophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 812811
2-methylpropyl 6-[3-(hexanoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3885668
2-methylpropyl 6-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3311993
2-methylpropyl 6-[4-(benzylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3925497
2-methylpropyl 3,4-dimethyl-2-sulfanylidene-6-[4-(thiophene-2-carbonylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 3916694
2-methylpropyl 6-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763381

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-[4-[(4-ethoxy-4-oxobutanoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-methylpropyl 6-[4-[(4-ethoxy-4-oxobutanoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 5154620) is 2-methylpropyl 6-[4-[(4-ethoxy-4-oxobutanoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 6-[4-[(4-ethoxy-4-oxobutanoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-methylpropyl 6-[4-[(4-ethoxy-4-oxobutanoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)CCC(=O)Nc1ccc(C2NC(=S)N(C)C(C)=C2C(=O)OCC(C)C)cc1.
What is the InChIKey of 2-methylpropyl 6-[4-[(4-ethoxy-4-oxobutanoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is AJKJVGNGIADLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S/c1-6-30-19(28)12-11-18(27)24-17-9-7-16(8-10-17)21-20(22(29)31-13-14(2)3)15(4)26(5)23(32)25-21/h7-10,14,21H,6,11-13H2,1-5H3,(H,24,27)(H,25,32).
What are the key properties of 2-methylpropyl 6-[4-[(4-ethoxy-4-oxobutanoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
2-methylpropyl 6-[4-[(4-ethoxy-4-oxobutanoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 461.58 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 6-[4-[(4-ethoxy-4-oxobutanoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 5154620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).