methyl 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C21H22N2O4S — CID 24615193

IUPACmethyl 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOc1cc(C2NC(=S)N(c3ccccc3)C(C)=C2C(=O)OC)ccc1O
InChIInChI=1S/C21H22N2O4S/c1-4-27-17-12-14(10-11-16(17)24)19-18(20(25)26-3)13(2)23(21(28)22-19)15-8-6-5-7-9-15/h5-12,19,24H,4H2,1-3H3,(H,22,28)
InChIKeyPJJYRCCIDUHFIT-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.67
Rot. Bonds5

About methyl 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

methyl 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 24615193) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is methyl 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID24615193
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Namemethyl 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOc1cc(C2NC(=S)N(c3ccccc3)C(C)=C2C(=O)OC)ccc1O
InChIInChI=1S/C21H22N2O4S/c1-4-27-17-12-14(10-11-16(17)24)19-18(20(25)26-3)13(2)23(21(28)22-19)15-8-6-5-7-9-15/h5-12,19,24H,4H2,1-3H3,(H,22,28)
InChIKeyPJJYRCCIDUHFIT-UHFFFAOYSA-N
XLogP3.67
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3,5-dimethylphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24615329
6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-N-(4-methylphenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 24615230
ethyl 6-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24615283
4-[6-(3-ethoxy-4-hydroxyphenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoic acid
CID 24615262
methyl 3-(3-bromophenyl)-6-(4-hydroxy-3-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 22108649
6-(3-ethoxy-4-methoxyphenyl)-N,N-diethyl-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 4831371
methyl (6S)-4-methyl-3-(4-methylphenyl)-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8970050
ethyl (6S)-6-(4-bromophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 1363356
methyl (6S)-6-[4-(difluoromethoxy)phenyl]-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 2426954
3-(4-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 24615370
methyl (6S)-3-(4-methoxyphenyl)-6-(4-methoxy-3-propoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 41463397
methyl (6R)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7993931

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 24615193) is methyl 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCOc1cc(C2NC(=S)N(c3ccccc3)C(C)=C2C(=O)OC)ccc1O.
What is the InChIKey of methyl 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is PJJYRCCIDUHFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-4-27-17-12-14(10-11-16(17)24)19-18(20(25)26-3)13(2)23(21(28)22-19)15-8-6-5-7-9-15/h5-12,19,24H,4H2,1-3H3,(H,22,28).
What are the key properties of methyl 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
methyl 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 398.48 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 24615193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).