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

C16H18N6O4S — CID 27995172

IUPACethyl 6-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nnnn2-c2ccc(OC)cc2)NC(=O)NC1
InChIInChI=1S/C16H18N6O4S/c1-3-26-14(23)12-8-17-15(24)18-13(12)9-27-16-19-20-21-22(16)10-4-6-11(25-2)7-5-10/h4-7H,3,8-9H2,1-2H3,(H2,17,18,24)
InChIKeyRKBSSXVKGJNXJN-UHFFFAOYSA-N
MW390.43 g/mol
LogP0.89
Rot. Bonds7

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

ethyl 6-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 27995172) has the molecular formula C16H18N6O4S and a molecular weight of 390.43 g/mol. Its IUPAC name is ethyl 6-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID27995172
Molecular FormulaC16H18N6O4S
Molecular Weight390.43 g/mol
Exact Mass390.11
IUPAC Nameethyl 6-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nnnn2-c2ccc(OC)cc2)NC(=O)NC1
InChIInChI=1S/C16H18N6O4S/c1-3-26-14(23)12-8-17-15(24)18-13(12)9-27-16-19-20-21-22(16)10-4-6-11(25-2)7-5-10/h4-7H,3,8-9H2,1-2H3,(H2,17,18,24)
InChIKeyRKBSSXVKGJNXJN-UHFFFAOYSA-N
XLogP0.89
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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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-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 38862737
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 6-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24681471
ethyl 3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 2120241
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 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
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 2389910
(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8559267
ethyl 6-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 31523890
ethyl 6-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46573922
ethyl 2-oxo-6-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46574161

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 27995172) is ethyl 6-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2nnnn2-c2ccc(OC)cc2)NC(=O)NC1.
What is the InChIKey of ethyl 6-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is RKBSSXVKGJNXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O4S/c1-3-26-14(23)12-8-17-15(24)18-13(12)9-27-16-19-20-21-22(16)10-4-6-11(25-2)7-5-10/h4-7H,3,8-9H2,1-2H3,(H2,17,18,24).
What are the key properties of ethyl 6-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 390.43 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 27995172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).