ethyl 6-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H20N6O3S — CID 38862737

IUPACethyl 6-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nnc(-c3ccncc3)n2CC)NC(=O)NC1
InChIInChI=1S/C17H20N6O3S/c1-3-23-14(11-5-7-18-8-6-11)21-22-17(23)27-10-13-12(15(24)26-4-2)9-19-16(25)20-13/h5-8H,3-4,9-10H2,1-2H3,(H2,19,20,25)
InChIKeyKYUWKJGDBNNGIO-UHFFFAOYSA-N
MW388.45 g/mol
LogP1.58
Rot. Bonds7

About ethyl 6-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 38862737) has the molecular formula C17H20N6O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is ethyl 6-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID38862737
Molecular FormulaC17H20N6O3S
Molecular Weight388.45 g/mol
Exact Mass388.13
IUPAC Nameethyl 6-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nnc(-c3ccncc3)n2CC)NC(=O)NC1
InChIInChI=1S/C17H20N6O3S/c1-3-23-14(11-5-7-18-8-6-11)21-22-17(23)27-10-13-12(15(24)26-4-2)9-19-16(25)20-13/h5-8H,3-4,9-10H2,1-2H3,(H2,19,20,25)
InChIKeyKYUWKJGDBNNGIO-UHFFFAOYSA-N
XLogP1.58
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 6-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 29394420
ethyl 6-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27944009
ethyl 2-oxo-6-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 29395065
ethyl 2-oxo-6-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46810576
ethyl 6-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27995172
ethyl 6-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27763506
methyl 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 3149078
ethyl 6-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 29400345
ethyl 6-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 31523890
ethyl 5-amino-4-cyano-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate
CID 7432165
3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methoxy-N-methylpropanamide
CID 100753435
ethyl 6-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9487277

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 38862737) is ethyl 6-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2nnc(-c3ccncc3)n2CC)NC(=O)NC1.
What is the InChIKey of ethyl 6-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is KYUWKJGDBNNGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3S/c1-3-23-14(11-5-7-18-8-6-11)21-22-17(23)27-10-13-12(15(24)26-4-2)9-19-16(25)20-13/h5-8H,3-4,9-10H2,1-2H3,(H2,19,20,25).
What are the key properties of ethyl 6-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 388.45 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 38862737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).