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

C19H20N2O3S — CID 4180074

IUPACmethyl 6-(2-methoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=S)NC1c1c(OC)ccc2ccccc12
InChIInChI=1S/C19H20N2O3S/c1-11-15(18(22)24-4)17(20-19(25)21(11)2)16-13-8-6-5-7-12(13)9-10-14(16)23-3/h5-10,17H,1-4H3,(H,20,25)
InChIKeyARVAVVGHIBBZQB-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.16
Rot. Bonds3

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

methyl 6-(2-methoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 4180074) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is methyl 6-(2-methoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-methoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID4180074
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Namemethyl 6-(2-methoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=S)NC1c1c(OC)ccc2ccccc12
InChIInChI=1S/C19H20N2O3S/c1-11-15(18(22)24-4)17(20-19(25)21(11)2)16-13-8-6-5-7-12(13)9-10-14(16)23-3/h5-10,17H,1-4H3,(H,20,25)
InChIKeyARVAVVGHIBBZQB-UHFFFAOYSA-N
XLogP3.16
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 6-(2-methoxynaphthalen-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
Methyl 4-(2-ethoxynaphthalen-1-yl)-1,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3659705
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
Dimethyl 2-(2-hydroxynaphthalen-1-yl)-4,6-dimethyl-1,2-dihydropyridine-3,5-dicarboxylate
CID 614144
Ethyl 4-(3-methoxyphenyl)-6-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2885598
4-(3-methoxy-5,6,7,8-tetrahydro-2-naphthalenyl)-N,N,6-trimethyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide
CID 2925265

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-methoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 6-(2-methoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 4180074) is methyl 6-(2-methoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-(2-methoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-(2-methoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(C)C(=S)NC1c1c(OC)ccc2ccccc12.
What is the InChIKey of methyl 6-(2-methoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is ARVAVVGHIBBZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-11-15(18(22)24-4)17(20-19(25)21(11)2)16-13-8-6-5-7-12(13)9-10-14(16)23-3/h5-10,17H,1-4H3,(H,20,25).
What are the key properties of methyl 6-(2-methoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
methyl 6-(2-methoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 356.45 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-methoxynaphthalen-1-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 4180074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).