ethyl (6S)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C21H21N3O4S — CID 8650094

IUPACethyl (6S)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2cccc(C)c2)C(=S)N[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H21N3O4S/c1-4-28-20(25)18-14(3)23(17-7-5-6-13(2)12-17)21(29)22-19(18)15-8-10-16(11-9-15)24(26)27/h5-12,19H,4H2,1-3H3,(H,22,29)/t19-/m0/s1
InChIKeyIVAYCWFNRXYLOH-IBGZPJMESA-N
MW411.48 g/mol
LogP4.18
Rot. Bonds5

About ethyl (6S)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

ethyl (6S)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 8650094) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is ethyl (6S)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID8650094
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Nameethyl (6S)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2cccc(C)c2)C(=S)N[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H21N3O4S/c1-4-28-20(25)18-14(3)23(17-7-5-6-13(2)12-17)21(29)22-19(18)15-8-10-16(11-9-15)24(26)27/h5-12,19H,4H2,1-3H3,(H,22,29)/t19-/m0/s1
InChIKeyIVAYCWFNRXYLOH-IBGZPJMESA-N
XLogP4.18
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl (6R)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650119
ethyl (6S)-4-methyl-3-(3-methylphenyl)-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650090
ethyl 3-(4-fluorophenyl)-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 10916697
prop-2-enyl (6R)-4-methyl-6-(4-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8727766
methyl (6S)-6-(4-methoxycarbonylphenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650163
methyl (6R)-4-methyl-3,6-bis(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650150
ethyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-6-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25353500
ethyl (6S)-6-(4-bromophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 1363356
2-[(6R)-5-ethoxycarbonyl-4-methyl-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]ethyl-diethylazanium
CID 8864746
ethyl (6R)-4-methyl-6-(2-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 11920543
methyl (6R)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7993931
2-methoxyethyl (6S)-6-(3-fluorophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650200

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6S)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 8650094) is ethyl (6S)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6S)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6S)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(c2cccc(C)c2)C(=S)N[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (6S)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is IVAYCWFNRXYLOH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-4-28-20(25)18-14(3)23(17-7-5-6-13(2)12-17)21(29)22-19(18)15-8-10-16(11-9-15)24(26)27/h5-12,19H,4H2,1-3H3,(H,22,29)/t19-/m0/s1.
What are the key properties of ethyl (6S)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6S)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 8650094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).