ethyl 6-(2-ethoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C21H24N2O3S — CID 4991188

IUPACethyl 6-(2-ethoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(=S)NC1c1c(OCC)ccc2ccccc12
InChIInChI=1S/C21H24N2O3S/c1-5-25-16-12-11-14-9-7-8-10-15(14)18(16)19-17(20(24)26-6-2)13(3)23(4)21(27)22-19/h7-12,19H,5-6H2,1-4H3,(H,22,27)
InChIKeyGWPJDPSLVPAWPM-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.94
Rot. Bonds5

About ethyl 6-(2-ethoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

ethyl 6-(2-ethoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 4991188) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is ethyl 6-(2-ethoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-ethoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID4991188
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Nameethyl 6-(2-ethoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(=S)NC1c1c(OCC)ccc2ccccc12
InChIInChI=1S/C21H24N2O3S/c1-5-25-16-12-11-14-9-7-8-10-15(14)18(16)19-17(20(24)26-6-2)13(3)23(4)21(27)22-19/h7-12,19H,5-6H2,1-4H3,(H,22,27)
InChIKeyGWPJDPSLVPAWPM-UHFFFAOYSA-N
XLogP3.94
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 6-(2-ethoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

Methyl 6-(2-methoxynaphthalen-1-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3643975
Ethyl 4-(2-hydroxynaphthalen-1-yl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 4261520
2-Methoxyethyl 6-(2-ethoxynaphthalen-1-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3444527
(4-methoxyphenyl)methyl 6-methyl-2-oxo-4-(2-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855027
Methyl 4-(2-ethoxynaphthalen-1-yl)-1,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3659705
Methyl 6-(2-methoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4180074
N-[2-(hydroxymethyl)-2,3-dihydro-1H-benzo[f]chromen-1-yl]-N,N'-dimethylthiourea
CID 16195130
Ethyl 4-(2-methoxy-1-naphthyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2831280
Methyl 4-(2-hydroxynaphthalen-1-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2830430
4-(2-Hydroxy-naphthalen-1-yl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester
CID 2830431
Methyl 6-(2,5-dimethoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4321001
Ethyl 4-(3-methoxyphenyl)-6-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2885598

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-ethoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(2-ethoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 4991188) is ethyl 6-(2-ethoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(2-ethoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(2-ethoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(C)C(=S)NC1c1c(OCC)ccc2ccccc12.
What is the InChIKey of ethyl 6-(2-ethoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is GWPJDPSLVPAWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-5-25-16-12-11-14-9-7-8-10-15(14)18(16)19-17(20(24)26-6-2)13(3)23(4)21(27)22-19/h7-12,19H,5-6H2,1-4H3,(H,22,27).
What are the key properties of ethyl 6-(2-ethoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-(2-ethoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 384.50 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-ethoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 4991188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).