methyl 4-(3,4-dimethoxyphenyl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H22N4O5S — CID 6491786

IUPACmethyl 4-(3,4-dimethoxyphenyl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CSc2nccn2C)NC(=O)NC1c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H22N4O5S/c1-23-8-7-20-19(23)29-10-12-15(17(24)28-4)16(22-18(25)21-12)11-5-6-13(26-2)14(9-11)27-3/h5-9,16H,10H2,1-4H3,(H2,21,22,25)
InChIKeyAEEQVGPLSBBXMW-UHFFFAOYSA-N
MW418.48 g/mol
LogP2.01
Rot. Bonds7

About methyl 4-(3,4-dimethoxyphenyl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 4-(3,4-dimethoxyphenyl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 6491786) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is methyl 4-(3,4-dimethoxyphenyl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,4-dimethoxyphenyl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID6491786
Molecular FormulaC19H22N4O5S
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC Namemethyl 4-(3,4-dimethoxyphenyl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CSc2nccn2C)NC(=O)NC1c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H22N4O5S/c1-23-8-7-20-19(23)29-10-12-15(17(24)28-4)16(22-18(25)21-12)11-5-6-13(26-2)14(9-11)27-3/h5-9,16H,10H2,1-4H3,(H2,21,22,25)
InChIKeyAEEQVGPLSBBXMW-UHFFFAOYSA-N
XLogP2.01
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-dimethoxyphenyl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(3,4-dimethoxyphenyl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 6491786) is methyl 4-(3,4-dimethoxyphenyl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(3,4-dimethoxyphenyl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(3,4-dimethoxyphenyl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CSc2nccn2C)NC(=O)NC1c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 4-(3,4-dimethoxyphenyl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is AEEQVGPLSBBXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S/c1-23-8-7-20-19(23)29-10-12-15(17(24)28-4)16(22-18(25)21-12)11-5-6-13(26-2)14(9-11)27-3/h5-9,16H,10H2,1-4H3,(H2,21,22,25).
What are the key properties of methyl 4-(3,4-dimethoxyphenyl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-(3,4-dimethoxyphenyl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 418.48 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-dimethoxyphenyl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 6491786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).