ethyl 4-[4-methoxy-3-(methoxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H24N6O5S — CID 19587966

IUPACethyl 4-[4-methoxy-3-(methoxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nnnn2C)NC(=O)NC1c1ccc(OC)c(COC)c1
InChIInChI=1S/C19H24N6O5S/c1-5-30-17(26)15-13(10-31-19-22-23-24-25(19)2)20-18(27)21-16(15)11-6-7-14(29-4)12(8-11)9-28-3/h6-8,16H,5,9-10H2,1-4H3,(H2,20,21,27)
InChIKeySLFZVIHSXMZMRQ-UHFFFAOYSA-N
MW448.51 g/mol
LogP1.33
Rot. Bonds9

About ethyl 4-[4-methoxy-3-(methoxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-[4-methoxy-3-(methoxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 19587966) has the molecular formula C19H24N6O5S and a molecular weight of 448.51 g/mol. Its IUPAC name is ethyl 4-[4-methoxy-3-(methoxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-methoxy-3-(methoxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID19587966
Molecular FormulaC19H24N6O5S
Molecular Weight448.51 g/mol
Exact Mass448.15
IUPAC Nameethyl 4-[4-methoxy-3-(methoxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nnnn2C)NC(=O)NC1c1ccc(OC)c(COC)c1
InChIInChI=1S/C19H24N6O5S/c1-5-30-17(26)15-13(10-31-19-22-23-24-25(19)2)20-18(27)21-16(15)11-6-7-14(29-4)12(8-11)9-28-3/h6-8,16H,5,9-10H2,1-4H3,(H2,20,21,27)
InChIKeySLFZVIHSXMZMRQ-UHFFFAOYSA-N
XLogP1.33
TPSA129.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-[4-methoxy-3-(methoxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (4S)-4-(4-methylphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457691
ethyl 6-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55432242
ethyl 4-(3-ethoxy-4-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843200
ethyl 6-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42901675
methyl 4-(3,4-dimethoxyphenyl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6491786
ethyl (4R)-4-(3,4-dimethoxyphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183846
ethyl 4-(4-chlorophenyl)-6-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24577734
ethyl (4S)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7873701
ethyl 4-(4-chlorophenyl)-6-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24577866
ethyl 4-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 166249619
ethyl 6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46822930
ethyl (4S)-4-(3,4-dimethoxyphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183849

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-methoxy-3-(methoxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[4-methoxy-3-(methoxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 19587966) is ethyl 4-[4-methoxy-3-(methoxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-methoxy-3-(methoxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-methoxy-3-(methoxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2nnnn2C)NC(=O)NC1c1ccc(OC)c(COC)c1.
What is the InChIKey of ethyl 4-[4-methoxy-3-(methoxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is SLFZVIHSXMZMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O5S/c1-5-30-17(26)15-13(10-31-19-22-23-24-25(19)2)20-18(27)21-16(15)11-6-7-14(29-4)12(8-11)9-28-3/h6-8,16H,5,9-10H2,1-4H3,(H2,20,21,27).
What are the key properties of ethyl 4-[4-methoxy-3-(methoxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-[4-methoxy-3-(methoxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 448.51 g/mol, XLogP of 1.33, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-methoxy-3-(methoxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 19587966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).