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

C19H20N4O5S — CID 2979288

IUPACethyl 4-(1,3-benzodioxol-5-yl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nccn2C)NC(=O)NC1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H20N4O5S/c1-3-26-17(24)15-12(9-29-19-20-6-7-23(19)2)21-18(25)22-16(15)11-4-5-13-14(8-11)28-10-27-13/h4-8,16H,3,9-10H2,1-2H3,(H2,21,22,25)
InChIKeyVCYIRDGPLDVARI-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.11
Rot. Bonds6

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

ethyl 4-(1,3-benzodioxol-5-yl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2979288) has the molecular formula C19H20N4O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is ethyl 4-(1,3-benzodioxol-5-yl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,3-benzodioxol-5-yl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2979288
Molecular FormulaC19H20N4O5S
Molecular Weight416.46 g/mol
Exact Mass416.12
IUPAC Nameethyl 4-(1,3-benzodioxol-5-yl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nccn2C)NC(=O)NC1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H20N4O5S/c1-3-26-17(24)15-12(9-29-19-20-6-7-23(19)2)21-18(25)22-16(15)11-4-5-13-14(8-11)28-10-27-13/h4-8,16H,3,9-10H2,1-2H3,(H2,21,22,25)
InChIKeyVCYIRDGPLDVARI-UHFFFAOYSA-N
XLogP2.11
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-benzodioxol-5-yl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(1,3-benzodioxol-5-yl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2979288) is ethyl 4-(1,3-benzodioxol-5-yl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(1,3-benzodioxol-5-yl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(1,3-benzodioxol-5-yl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2nccn2C)NC(=O)NC1c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 4-(1,3-benzodioxol-5-yl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is VCYIRDGPLDVARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5S/c1-3-26-17(24)15-12(9-29-19-20-6-7-23(19)2)21-18(25)22-16(15)11-4-5-13-14(8-11)28-10-27-13/h4-8,16H,3,9-10H2,1-2H3,(H2,21,22,25).
What are the key properties of ethyl 4-(1,3-benzodioxol-5-yl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(1,3-benzodioxol-5-yl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 416.46 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-benzodioxol-5-yl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2979288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).