ethyl 4-(2,7-dimethoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H22N2O4S — CID 2885127

IUPACethyl 4-(2,7-dimethoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)NC1c1c(OC)ccc2ccc(OC)cc12
InChIInChI=1S/C20H22N2O4S/c1-5-26-19(23)16-11(2)21-20(27)22-18(16)17-14-10-13(24-3)8-6-12(14)7-9-15(17)25-4/h6-10,18H,5H2,1-4H3,(H2,21,22,27)
InChIKeyVVBBMSHJNSJNRX-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.21
Rot. Bonds5

About ethyl 4-(2,7-dimethoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(2,7-dimethoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2885127) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is ethyl 4-(2,7-dimethoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,7-dimethoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2885127
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Nameethyl 4-(2,7-dimethoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)NC1c1c(OC)ccc2ccc(OC)cc12
InChIInChI=1S/C20H22N2O4S/c1-5-26-19(23)16-11(2)21-20(27)22-18(16)17-14-10-13(24-3)8-6-12(14)7-9-15(17)25-4/h6-10,18H,5H2,1-4H3,(H2,21,22,27)
InChIKeyVVBBMSHJNSJNRX-UHFFFAOYSA-N
XLogP3.21
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-(2,7-dimethoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

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
Ethyl 4-(2-ethoxynaphthalen-1-yl)-1,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 4991188
Prop-2-en-1-yl 4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2892131
2-Methoxyethyl 6-(2-ethoxynaphthalen-1-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3444527
Ethyl 4-(4-methoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2829276
(4-Methoxyphenyl)methyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2854593
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
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,7-dimethoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2,7-dimethoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2885127) is ethyl 4-(2,7-dimethoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2,7-dimethoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2,7-dimethoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=S)NC1c1c(OC)ccc2ccc(OC)cc12.
What is the InChIKey of ethyl 4-(2,7-dimethoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is VVBBMSHJNSJNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-5-26-19(23)16-11(2)21-20(27)22-18(16)17-14-10-13(24-3)8-6-12(14)7-9-15(17)25-4/h6-10,18H,5H2,1-4H3,(H2,21,22,27).
What are the key properties of ethyl 4-(2,7-dimethoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(2,7-dimethoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 386.47 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,7-dimethoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2885127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).