ethyl (4R)-4-ethyl-2-oxo-6-(quinolin-2-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H21N3O3S — CID 7755166

IUPACethyl (4R)-4-ethyl-2-oxo-6-(quinolin-2-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2ccc3ccccc3n2)NC(=O)N[C@@H]1CC
InChIInChI=1S/C19H21N3O3S/c1-3-13-17(18(23)25-4-2)15(22-19(24)21-13)11-26-16-10-9-12-7-5-6-8-14(12)20-16/h5-10,13H,3-4,11H2,1-2H3,(H2,21,22,24)/t13-/m1/s1
InChIKeyVSRFTHXNWZAWJX-CYBMUJFWSA-N
MW371.46 g/mol
LogP3.24
Rot. Bonds6

About ethyl (4R)-4-ethyl-2-oxo-6-(quinolin-2-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-4-ethyl-2-oxo-6-(quinolin-2-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7755166) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is ethyl (4R)-4-ethyl-2-oxo-6-(quinolin-2-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-ethyl-2-oxo-6-(quinolin-2-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7755166
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Nameethyl (4R)-4-ethyl-2-oxo-6-(quinolin-2-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2ccc3ccccc3n2)NC(=O)N[C@@H]1CC
InChIInChI=1S/C19H21N3O3S/c1-3-13-17(18(23)25-4-2)15(22-19(24)21-13)11-26-16-10-9-12-7-5-6-8-14(12)20-16/h5-10,13H,3-4,11H2,1-2H3,(H2,21,22,24)/t13-/m1/s1
InChIKeyVSRFTHXNWZAWJX-CYBMUJFWSA-N
XLogP3.24
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (4R)-4-ethyl-2-oxo-6-(quinolin-2-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4S)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7756174
ethyl (4S)-6-[(2-chlorophenyl)sulfanylmethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7950460
ethyl (4S)-4-ethyl-2-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7837155
ethyl 4-ethyl-2-oxo-6-[(2,4,6-trimethylphenyl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18206280
ethyl (4R)-4-ethyl-2-oxo-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8706672
ethyl (4S)-4-ethyl-6-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7818500
ethyl 6-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42976517
ethyl (4S)-4-ethyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7866791
ethyl (4R)-4-methyl-6-[(3-methylquinoxalin-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 30765982
ethyl 6-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24573831
ethyl (4S)-4-ethyl-6-[(2-naphthalen-2-ylacetyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7828669
ethyl (4S)-4-ethyl-6-[[methyl(naphthalen-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9261435

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-ethyl-2-oxo-6-(quinolin-2-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-4-ethyl-2-oxo-6-(quinolin-2-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7755166) is ethyl (4R)-4-ethyl-2-oxo-6-(quinolin-2-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-4-ethyl-2-oxo-6-(quinolin-2-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-4-ethyl-2-oxo-6-(quinolin-2-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2ccc3ccccc3n2)NC(=O)N[C@@H]1CC.
What is the InChIKey of ethyl (4R)-4-ethyl-2-oxo-6-(quinolin-2-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is VSRFTHXNWZAWJX-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-3-13-17(18(23)25-4-2)15(22-19(24)21-13)11-26-16-10-9-12-7-5-6-8-14(12)20-16/h5-10,13H,3-4,11H2,1-2H3,(H2,21,22,24)/t13-/m1/s1.
What are the key properties of ethyl (4R)-4-ethyl-2-oxo-6-(quinolin-2-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-4-ethyl-2-oxo-6-(quinolin-2-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 371.46 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-ethyl-2-oxo-6-(quinolin-2-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7755166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).