benzyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H22N2O4S — CID 7123801

IUPACbenzyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1cc([C@H]2NC(=S)NC(C)=C2C(=O)OCc2ccccc2)ccc1O
InChIInChI=1S/C21H22N2O4S/c1-3-26-17-11-15(9-10-16(17)24)19-18(13(2)22-21(28)23-19)20(25)27-12-14-7-5-4-6-8-14/h4-11,19,24H,3,12H2,1-2H3,(H2,22,23,28)/t19-/m1/s1
InChIKeyZVXNOXWNEUFVRB-LJQANCHMSA-N
MW398.48 g/mol
LogP3.33
Rot. Bonds6

About benzyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

benzyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7123801) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is benzyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7123801
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Namebenzyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1cc([C@H]2NC(=S)NC(C)=C2C(=O)OCc2ccccc2)ccc1O
InChIInChI=1S/C21H22N2O4S/c1-3-26-17-11-15(9-10-16(17)24)19-18(13(2)22-21(28)23-19)20(25)27-12-14-7-5-4-6-8-14/h4-11,19,24H,3,12H2,1-2H3,(H2,22,23,28)/t19-/m1/s1
InChIKeyZVXNOXWNEUFVRB-LJQANCHMSA-N
XLogP3.33
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 647137
prop-2-enyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4106977
2-ethoxyethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27308247
benzyl 4-(4-ethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4094511
benzyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1101058
benzyl 4-(3,4-diethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843593
benzyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7123805
1-[(4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 124605454
benzyl (4R)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1303080
benzyl (4S)-4-(4-hexoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 35576089
benzyl 4-(4-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4996470
benzyl (4R)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1092195

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of benzyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7123801) is benzyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for benzyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for benzyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1cc([C@H]2NC(=S)NC(C)=C2C(=O)OCc2ccccc2)ccc1O.
What is the InChIKey of benzyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ZVXNOXWNEUFVRB-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-3-26-17-11-15(9-10-16(17)24)19-18(13(2)22-21(28)23-19)20(25)27-12-14-7-5-4-6-8-14/h4-11,19,24H,3,12H2,1-2H3,(H2,22,23,28)/t19-/m1/s1.
What are the key properties of benzyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
benzyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 398.48 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7123801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).