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

C20H22N2O3S — CID 3659705

IUPACmethyl 6-(2-ethoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOc1ccc2ccccc2c1C1NC(=S)N(C)C(C)=C1C(=O)OC
InChIInChI=1S/C20H22N2O3S/c1-5-25-15-11-10-13-8-6-7-9-14(13)17(15)18-16(19(23)24-4)12(2)22(3)20(26)21-18/h6-11,18H,5H2,1-4H3,(H,21,26)
InChIKeyTXJWWULSRLEBQY-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.55
Rot. Bonds4

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

methyl 6-(2-ethoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 3659705) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is methyl 6-(2-ethoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-ethoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID3659705
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Namemethyl 6-(2-ethoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOc1ccc2ccccc2c1C1NC(=S)N(C)C(C)=C1C(=O)OC
InChIInChI=1S/C20H22N2O3S/c1-5-25-15-11-10-13-8-6-7-9-14(13)17(15)18-16(19(23)24-4)12(2)22(3)20(26)21-18/h6-11,18H,5H2,1-4H3,(H,21,26)
InChIKeyTXJWWULSRLEBQY-UHFFFAOYSA-N
XLogP3.55
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 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
Ethyl 4-(2-ethoxynaphthalen-1-yl)-1,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 4991188
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 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 methyl 6-(2-ethoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 6-(2-ethoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 3659705) is methyl 6-(2-ethoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-(2-ethoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-(2-ethoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCOc1ccc2ccccc2c1C1NC(=S)N(C)C(C)=C1C(=O)OC.
What is the InChIKey of methyl 6-(2-ethoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is TXJWWULSRLEBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-5-25-15-11-10-13-8-6-7-9-14(13)17(15)18-16(19(23)24-4)12(2)22(3)20(26)21-18/h6-11,18H,5H2,1-4H3,(H,21,26).
What are the key properties of methyl 6-(2-ethoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
methyl 6-(2-ethoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 370.47 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-ethoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 3659705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).