ethyl 4-[3-chloro-5-methoxy-4-(2-methylpropanoyloxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H23ClN2O5S — CID 164827691

IUPACethyl 4-[3-chloro-5-methoxy-4-(2-methylpropanoyloxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)NC1c1cc(Cl)c(OC(=O)C(C)C)c(OC)c1
InChIInChI=1S/C19H23ClN2O5S/c1-6-26-18(24)14-10(4)21-19(28)22-15(14)11-7-12(20)16(13(8-11)25-5)27-17(23)9(2)3/h7-9,15H,6H2,1-5H3,(H2,21,22,28)
InChIKeyDMMVGODVWPFTEB-UHFFFAOYSA-N
MW426.92 g/mol
LogP3.27
Rot. Bonds6

About ethyl 4-[3-chloro-5-methoxy-4-(2-methylpropanoyloxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-[3-chloro-5-methoxy-4-(2-methylpropanoyloxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 164827691) has the molecular formula C19H23ClN2O5S and a molecular weight of 426.92 g/mol. Its IUPAC name is ethyl 4-[3-chloro-5-methoxy-4-(2-methylpropanoyloxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-chloro-5-methoxy-4-(2-methylpropanoyloxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID164827691
Molecular FormulaC19H23ClN2O5S
Molecular Weight426.92 g/mol
Exact Mass426.10
IUPAC Nameethyl 4-[3-chloro-5-methoxy-4-(2-methylpropanoyloxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)NC1c1cc(Cl)c(OC(=O)C(C)C)c(OC)c1
InChIInChI=1S/C19H23ClN2O5S/c1-6-26-18(24)14-10(4)21-19(28)22-15(14)11-7-12(20)16(13(8-11)25-5)27-17(23)9(2)3/h7-9,15H,6H2,1-5H3,(H2,21,22,28)
InChIKeyDMMVGODVWPFTEB-UHFFFAOYSA-N
XLogP3.27
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.92
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-chloro-5-methoxy-4-(2-methylpropanoyloxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-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

ethyl (4S)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1151109
ethyl 4-[3-chloro-5-methoxy-4-[(E)-3-pyridin-4-ylprop-2-enoyl]oxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 164827677
methyl (4R)-4-(3-chloro-4,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651857
ethyl (4R)-4-(3-methoxy-4-methylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1072925
ethyl (4R)-4-(3-methoxy-4-propan-2-yloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7317704
prop-2-enyl (4S)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40640664
ethyl (4R)-4-(4-butoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2291256
ethyl (4S)-4-(2-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 976607
ethyl 4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3101092
4-(3-chloro-4-hydroxy-5-methoxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 42914707
ethyl 6-butyl-4-(3-chloro-4,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843947
ethyl (2S)-2-[4-[(4S)-5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-2-bromo-6-methoxyphenoxy]propanoate
CID 27101059

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-chloro-5-methoxy-4-(2-methylpropanoyloxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[3-chloro-5-methoxy-4-(2-methylpropanoyloxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 164827691) is ethyl 4-[3-chloro-5-methoxy-4-(2-methylpropanoyloxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-chloro-5-methoxy-4-(2-methylpropanoyloxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[3-chloro-5-methoxy-4-(2-methylpropanoyloxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=S)NC1c1cc(Cl)c(OC(=O)C(C)C)c(OC)c1.
What is the InChIKey of ethyl 4-[3-chloro-5-methoxy-4-(2-methylpropanoyloxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is DMMVGODVWPFTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O5S/c1-6-26-18(24)14-10(4)21-19(28)22-15(14)11-7-12(20)16(13(8-11)25-5)27-17(23)9(2)3/h7-9,15H,6H2,1-5H3,(H2,21,22,28).
What are the key properties of ethyl 4-[3-chloro-5-methoxy-4-(2-methylpropanoyloxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-[3-chloro-5-methoxy-4-(2-methylpropanoyloxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 426.92 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-chloro-5-methoxy-4-(2-methylpropanoyloxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 164827691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).