ethyl (4R)-4-(5-cyano-1,2-dimethylpyrrol-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C15H18N4O2S — CID 8651689

IUPACethyl (4R)-4-(5-cyano-1,2-dimethylpyrrol-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc(C#N)n(C)c1C
InChIInChI=1S/C15H18N4O2S/c1-5-21-14(20)12-8(2)17-15(22)18-13(12)11-6-10(7-16)19(4)9(11)3/h6,13H,5H2,1-4H3,(H2,17,18,22)/t13-/m1/s1
InChIKeyDWGMJSQOTDZDNL-CYBMUJFWSA-N
MW318.40 g/mol
LogP1.56
Rot. Bonds3

About ethyl (4R)-4-(5-cyano-1,2-dimethylpyrrol-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-4-(5-cyano-1,2-dimethylpyrrol-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 8651689) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is ethyl (4R)-4-(5-cyano-1,2-dimethylpyrrol-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-(5-cyano-1,2-dimethylpyrrol-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID8651689
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Nameethyl (4R)-4-(5-cyano-1,2-dimethylpyrrol-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc(C#N)n(C)c1C
InChIInChI=1S/C15H18N4O2S/c1-5-21-14(20)12-8(2)17-15(22)18-13(12)11-6-10(7-16)19(4)9(11)3/h6,13H,5H2,1-4H3,(H2,17,18,22)/t13-/m1/s1
InChIKeyDWGMJSQOTDZDNL-CYBMUJFWSA-N
XLogP1.56
TPSA79.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.56
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

ethyl (4S)-4-(5-cyano-1,2-dimethylpyrrol-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651687
ethyl (4R)-6-methyl-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651742
ethyl (4S)-6-methyl-4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 716457
ethyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2737412
ethyl (4S)-4-(2,6-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7973617
ethyl (4R)-4-(5-bromo-2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7973611
ethyl (4S)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1151109
ethyl 4-(4,6-dimethoxypyrimidin-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4896650
ethyl (4S)-4-(3,4-difluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871376
ethyl 4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3101092
ethyl (4S)-4-(2-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 976607
ethyl (4R)-6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2291601

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(5-cyano-1,2-dimethylpyrrol-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-4-(5-cyano-1,2-dimethylpyrrol-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 8651689) is ethyl (4R)-4-(5-cyano-1,2-dimethylpyrrol-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-4-(5-cyano-1,2-dimethylpyrrol-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-4-(5-cyano-1,2-dimethylpyrrol-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc(C#N)n(C)c1C.
What is the InChIKey of ethyl (4R)-4-(5-cyano-1,2-dimethylpyrrol-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is DWGMJSQOTDZDNL-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-5-21-14(20)12-8(2)17-15(22)18-13(12)11-6-10(7-16)19(4)9(11)3/h6,13H,5H2,1-4H3,(H2,17,18,22)/t13-/m1/s1.
What are the key properties of ethyl (4R)-4-(5-cyano-1,2-dimethylpyrrol-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-4-(5-cyano-1,2-dimethylpyrrol-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 318.40 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-(5-cyano-1,2-dimethylpyrrol-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 8651689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).