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

C19H16ClN3O4S — CID 97029069

IUPACethyl (4R)-6-[(2-chloro-4-cyanophenyl)sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2ccc(C#N)cc2Cl)NC(=O)N[C@H]1c1ccco1
InChIInChI=1S/C19H16ClN3O4S/c1-2-26-18(24)16-13(10-28-15-6-5-11(9-21)8-12(15)20)22-19(25)23-17(16)14-4-3-7-27-14/h3-8,17H,2,10H2,1H3,(H2,22,23,25)/t17-/m0/s1
InChIKeyYQBPUBXXJZVKLK-KRWDZBQOSA-N
MW417.87 g/mol
LogP3.77
Rot. Bonds6

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

ethyl (4R)-6-[(2-chloro-4-cyanophenyl)sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 97029069) has the molecular formula C19H16ClN3O4S and a molecular weight of 417.87 g/mol. Its IUPAC name is ethyl (4R)-6-[(2-chloro-4-cyanophenyl)sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-[(2-chloro-4-cyanophenyl)sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID97029069
Molecular FormulaC19H16ClN3O4S
Molecular Weight417.87 g/mol
Exact Mass417.06
IUPAC Nameethyl (4R)-6-[(2-chloro-4-cyanophenyl)sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2ccc(C#N)cc2Cl)NC(=O)N[C@H]1c1ccco1
InChIInChI=1S/C19H16ClN3O4S/c1-2-26-18(24)16-13(10-28-15-6-5-11(9-21)8-12(15)20)22-19(25)23-17(16)14-4-3-7-27-14/h3-8,17H,2,10H2,1H3,(H2,22,23,25)/t17-/m0/s1
InChIKeyYQBPUBXXJZVKLK-KRWDZBQOSA-N
XLogP3.77
TPSA104.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 6-[(5,6-dichloro-1,3-dioxoisoindol-2-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46607355
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-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46608305
ethyl 6-[(4-chloro-2-fluorobenzoyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 43015744
ethyl 6-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46573644
ethyl 6-[(2-bromo-4-chlorophenoxy)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 60609249
ethyl 6-[(1-benzylimidazol-2-yl)sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42938785
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-(benzoyloxymethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55397504
ethyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 26569500
ethyl (4S)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 26569496
ethyl 6-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55398967

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-[(2-chloro-4-cyanophenyl)sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-6-[(2-chloro-4-cyanophenyl)sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 97029069) is ethyl (4R)-6-[(2-chloro-4-cyanophenyl)sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-[(2-chloro-4-cyanophenyl)sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-[(2-chloro-4-cyanophenyl)sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2ccc(C#N)cc2Cl)NC(=O)N[C@H]1c1ccco1.
What is the InChIKey of ethyl (4R)-6-[(2-chloro-4-cyanophenyl)sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YQBPUBXXJZVKLK-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H16ClN3O4S/c1-2-26-18(24)16-13(10-28-15-6-5-11(9-21)8-12(15)20)22-19(25)23-17(16)14-4-3-7-27-14/h3-8,17H,2,10H2,1H3,(H2,22,23,25)/t17-/m0/s1.
What are the key properties of ethyl (4R)-6-[(2-chloro-4-cyanophenyl)sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-6-[(2-chloro-4-cyanophenyl)sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 417.87 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-[(2-chloro-4-cyanophenyl)sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 97029069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).