propan-2-yl 6-(4-ethoxyphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate

C17H22N2O3S — CID 123901267

IUPACpropan-2-yl 6-(4-ethoxyphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1ccc(C2NC(=S)N=C(C)C2C(=O)OC(C)C)cc1
InChIInChI=1S/C17H22N2O3S/c1-5-21-13-8-6-12(7-9-13)15-14(16(20)22-10(2)3)11(4)18-17(23)19-15/h6-10,14-15H,5H2,1-4H3,(H,19,23)
InChIKeyPLKGCBMNPMVJDY-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.04
Rot. Bonds5

About propan-2-yl 6-(4-ethoxyphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate

propan-2-yl 6-(4-ethoxyphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 123901267) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is propan-2-yl 6-(4-ethoxyphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-(4-ethoxyphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID123901267
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Namepropan-2-yl 6-(4-ethoxyphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1ccc(C2NC(=S)N=C(C)C2C(=O)OC(C)C)cc1
InChIInChI=1S/C17H22N2O3S/c1-5-21-13-8-6-12(7-9-13)15-14(16(20)22-10(2)3)11(4)18-17(23)19-15/h6-10,14-15H,5H2,1-4H3,(H,19,23)
InChIKeyPLKGCBMNPMVJDY-UHFFFAOYSA-N
XLogP3.04
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 4-methyl-6-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170920961
ethyl 6-(4-ethylphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 123555417
ethyl 6-(4-cyanophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91187960
ethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91414655
propan-2-yl (4R)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 746979
cyclopentyl 4-methyl-2-oxo-6-(4-propan-2-yloxyphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91936306
propan-2-yl 6-(5-bromothiophen-2-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921281
propan-2-yl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91048291
dipropan-2-yl (1S,2R,3S,4S)-2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 1417034
ethyl 6-(4-heptanoyloxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 123418250
propan-2-yl 4-(3-ethoxy-4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4138955
butan-2-yl 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 123447743

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-(4-ethoxyphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 6-(4-ethoxyphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 123901267) is propan-2-yl 6-(4-ethoxyphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 6-(4-ethoxyphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 6-(4-ethoxyphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate is CCOc1ccc(C2NC(=S)N=C(C)C2C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl 6-(4-ethoxyphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is PLKGCBMNPMVJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-5-21-13-8-6-12(7-9-13)15-14(16(20)22-10(2)3)11(4)18-17(23)19-15/h6-10,14-15H,5H2,1-4H3,(H,19,23).
What are the key properties of propan-2-yl 6-(4-ethoxyphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 6-(4-ethoxyphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 334.44 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-(4-ethoxyphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 123901267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).