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

C22H22N4O4S — CID 42938785

IUPACethyl 6-[(1-benzylimidazol-2-yl)sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nccn2Cc2ccccc2)NC(=O)NC1c1ccco1
InChIInChI=1S/C22H22N4O4S/c1-2-29-20(27)18-16(24-21(28)25-19(18)17-9-6-12-30-17)14-31-22-23-10-11-26(22)13-15-7-4-3-5-8-15/h3-12,19H,2,13-14H2,1H3,(H2,24,25,28)
InChIKeyGEIDYSKIEYPLCD-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.49
Rot. Bonds8

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

ethyl 6-[(1-benzylimidazol-2-yl)sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 42938785) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is ethyl 6-[(1-benzylimidazol-2-yl)sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(1-benzylimidazol-2-yl)sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID42938785
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Nameethyl 6-[(1-benzylimidazol-2-yl)sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nccn2Cc2ccccc2)NC(=O)NC1c1ccco1
InChIInChI=1S/C22H22N4O4S/c1-2-29-20(27)18-16(24-21(28)25-19(18)17-9-6-12-30-17)14-31-22-23-10-11-26(22)13-15-7-4-3-5-8-15/h3-12,19H,2,13-14H2,1H3,(H2,24,25,28)
InChIKeyGEIDYSKIEYPLCD-UHFFFAOYSA-N
XLogP3.49
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(1-benzylimidazol-2-yl)sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(1-benzylimidazol-2-yl)sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 42938785) is ethyl 6-[(1-benzylimidazol-2-yl)sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(1-benzylimidazol-2-yl)sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(1-benzylimidazol-2-yl)sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2nccn2Cc2ccccc2)NC(=O)NC1c1ccco1.
What is the InChIKey of ethyl 6-[(1-benzylimidazol-2-yl)sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GEIDYSKIEYPLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-2-29-20(27)18-16(24-21(28)25-19(18)17-9-6-12-30-17)14-31-22-23-10-11-26(22)13-15-7-4-3-5-8-15/h3-12,19H,2,13-14H2,1H3,(H2,24,25,28).
What are the key properties of ethyl 6-[(1-benzylimidazol-2-yl)sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[(1-benzylimidazol-2-yl)sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 438.51 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(1-benzylimidazol-2-yl)sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 42938785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).