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

C22H22N4O4S — CID 39977293

IUPACethyl (4R)-4-(5-methylfuran-2-yl)-2-oxo-6-[(1-phenylimidazol-2-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nccn2-c2ccccc2)NC(=O)N[C@H]1c1ccc(C)o1
InChIInChI=1S/C22H22N4O4S/c1-3-29-20(27)18-16(24-21(28)25-19(18)17-10-9-14(2)30-17)13-31-22-23-11-12-26(22)15-7-5-4-6-8-15/h4-12,19H,3,13H2,1-2H3,(H2,24,25,28)/t19-/m0/s1
InChIKeyVBMZEBTUOGIQBB-IBGZPJMESA-N
MW438.51 g/mol
LogP3.74
Rot. Bonds7

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

ethyl (4R)-4-(5-methylfuran-2-yl)-2-oxo-6-[(1-phenylimidazol-2-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 39977293) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is ethyl (4R)-4-(5-methylfuran-2-yl)-2-oxo-6-[(1-phenylimidazol-2-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-(5-methylfuran-2-yl)-2-oxo-6-[(1-phenylimidazol-2-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID39977293
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Nameethyl (4R)-4-(5-methylfuran-2-yl)-2-oxo-6-[(1-phenylimidazol-2-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nccn2-c2ccccc2)NC(=O)N[C@H]1c1ccc(C)o1
InChIInChI=1S/C22H22N4O4S/c1-3-29-20(27)18-16(24-21(28)25-19(18)17-10-9-14(2)30-17)13-31-22-23-11-12-26(22)15-7-5-4-6-8-15/h4-12,19H,3,13H2,1-2H3,(H2,24,25,28)/t19-/m0/s1
InChIKeyVBMZEBTUOGIQBB-IBGZPJMESA-N
XLogP3.74
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-(furan-2-yl)-6-[[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46675720
ethyl 6-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46697270
ethyl 6-[[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55373138
ethyl 6-[[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46691378
ethyl 6-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24677578
ethyl (4R)-6-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51933252
ethyl 6-[(1-benzylimidazol-2-yl)sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42938785
ethyl (4S)-6-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25473785
ethyl (4S)-6-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 30387443
ethyl 4-(5-methylfuran-2-yl)-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42946302
ethyl 4-(5-methylfuran-2-yl)-2-oxo-6-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 43053150
ethyl (4S)-4-(5-methylfuran-2-yl)-2-oxo-6-[(2-quinoxalin-2-ylsulfanylacetyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25475320

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(5-methylfuran-2-yl)-2-oxo-6-[(1-phenylimidazol-2-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-4-(5-methylfuran-2-yl)-2-oxo-6-[(1-phenylimidazol-2-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 39977293) is ethyl (4R)-4-(5-methylfuran-2-yl)-2-oxo-6-[(1-phenylimidazol-2-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-4-(5-methylfuran-2-yl)-2-oxo-6-[(1-phenylimidazol-2-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-4-(5-methylfuran-2-yl)-2-oxo-6-[(1-phenylimidazol-2-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2nccn2-c2ccccc2)NC(=O)N[C@H]1c1ccc(C)o1.
What is the InChIKey of ethyl (4R)-4-(5-methylfuran-2-yl)-2-oxo-6-[(1-phenylimidazol-2-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is VBMZEBTUOGIQBB-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-3-29-20(27)18-16(24-21(28)25-19(18)17-10-9-14(2)30-17)13-31-22-23-11-12-26(22)15-7-5-4-6-8-15/h4-12,19H,3,13H2,1-2H3,(H2,24,25,28)/t19-/m0/s1.
What are the key properties of ethyl (4R)-4-(5-methylfuran-2-yl)-2-oxo-6-[(1-phenylimidazol-2-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-4-(5-methylfuran-2-yl)-2-oxo-6-[(1-phenylimidazol-2-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 438.51 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-(5-methylfuran-2-yl)-2-oxo-6-[(1-phenylimidazol-2-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 39977293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).