1-[(4R)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone

C20H19N3O5S — CID 51389835

IUPAC1-[(4R)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
SMILESCCOc1c(O)ccc([C@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)c1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O5S/c1-3-28-19-14(25)10-9-13(18(19)23(26)27)17-15(11(2)24)16(21-20(29)22-17)12-7-5-4-6-8-12/h4-10,17,25H,3H2,1-2H3,(H2,21,22,29)/t17-/m1/s1
InChIKeyLERBMOSYKSDDMY-QGZVFWFLSA-N
MW413.46 g/mol
LogP3.22
Rot. Bonds6

About 1-[(4R)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone

1-[(4R)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone (PubChem CID 51389835) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is 1-[(4R)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(4R)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
PubChem CID51389835
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name1-[(4R)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
SMILESCCOc1c(O)ccc([C@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)c1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O5S/c1-3-28-19-14(25)10-9-13(18(19)23(26)27)17-15(11(2)24)16(21-20(29)22-17)12-7-5-4-6-8-12/h4-10,17,25H,3H2,1-2H3,(H2,21,22,29)/t17-/m1/s1
InChIKeyLERBMOSYKSDDMY-QGZVFWFLSA-N
XLogP3.22
TPSA113.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 19579540
1-[(4R)-4-(4-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8651904
1-[(4S)-4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 11930657
ethyl (4S,5S)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 2169506
(4R)-N-benzyl-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 27088098
4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2959802
(4R)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 27088186
1-[(4S)-4-(2,6-difluorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8651950
1-[(4S)-4-[2-[(2-chlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 1302717
1-[(4S)-6-phenyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8651952
1-[(4R)-4-[2-(difluoromethoxy)phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8651931
2-[2-[(4R)-5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-4-chloro-6-methoxyphenoxy]acetic acid
CID 2236494

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[(4R)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone (CID 51389835) is 1-[(4R)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[(4R)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[(4R)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone is CCOc1c(O)ccc([C@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)c1[N+](=O)[O-].
What is the InChIKey of 1-[(4R)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The InChIKey is LERBMOSYKSDDMY-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-3-28-19-14(25)10-9-13(18(19)23(26)27)17-15(11(2)24)16(21-20(29)22-17)12-7-5-4-6-8-12/h4-10,17,25H,3H2,1-2H3,(H2,21,22,29)/t17-/m1/s1.
What are the key properties of 1-[(4R)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
1-[(4R)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone has a molecular weight of 413.46 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone is sourced from PubChem (CID 51389835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).