2-[(6R)-5-ethoxycarbonyl-4-methyl-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]ethyl-diethylazanium

C20H29N4O4S+ — CID 8864746

IUPAC2-[(6R)-5-ethoxycarbonyl-4-methyl-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]ethyl-diethylazanium
SMILESCCOC(=O)C1=C(C)N(CC[NH+](CC)CC)C(=S)N[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H28N4O4S/c1-5-22(6-2)12-13-23-14(4)17(19(25)28-7-3)18(21-20(23)29)15-8-10-16(11-9-15)24(26)27/h8-11,18H,5-7,12-13H2,1-4H3,(H,21,29)/p+1/t18-/m1/s1
InChIKeyUBLZEAVZIBEWSQ-GOSISDBHSA-O
MW421.54 g/mol
LogP1.59
Rot. Bonds9

About 2-[(6R)-5-ethoxycarbonyl-4-methyl-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]ethyl-diethylazanium

2-[(6R)-5-ethoxycarbonyl-4-methyl-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]ethyl-diethylazanium (PubChem CID 8864746) has the molecular formula C20H29N4O4S+ and a molecular weight of 421.54 g/mol. Its IUPAC name is 2-[(6R)-5-ethoxycarbonyl-4-methyl-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[(6R)-5-ethoxycarbonyl-4-methyl-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]ethyl-diethylazanium
PubChem CID8864746
Molecular FormulaC20H29N4O4S+
Molecular Weight421.54 g/mol
Exact Mass421.19
IUPAC Name2-[(6R)-5-ethoxycarbonyl-4-methyl-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]ethyl-diethylazanium
SMILESCCOC(=O)C1=C(C)N(CC[NH+](CC)CC)C(=S)N[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H28N4O4S/c1-5-22(6-2)12-13-23-14(4)17(19(25)28-7-3)18(21-20(23)29)15-8-10-16(11-9-15)24(26)27/h8-11,18H,5-7,12-13H2,1-4H3,(H,21,29)/p+1/t18-/m1/s1
InChIKeyUBLZEAVZIBEWSQ-GOSISDBHSA-O
XLogP1.59
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

ethyl (6R)-3-(2-hydroxyethyl)-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 672896
ethyl (6S)-3-butyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 32955023
ethyl (6S)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650094
ethyl (6S)-3-benzyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1192383
ethyl (6S)-4-methyl-6-(4-nitrophenyl)-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 11944220
propyl 3,4-dimethyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2863930
2-methoxyethyl (6R)-3-cyclopentyl-4-methyl-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8649792
ethyl (6S)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7035376
prop-2-enyl (6R)-4-methyl-6-(4-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8727766
ethyl 6-[3-[(2-chloro-4-nitrobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 5194395
ethyl (6S)-3,4-dimethyl-6-(5-nitrofuran-2-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 40647352
ethyl 6-[4-[(4-bromophenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4005428

Frequently Asked Questions

What is the IUPAC name of 2-[(6R)-5-ethoxycarbonyl-4-methyl-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]ethyl-diethylazanium?
The IUPAC name of 2-[(6R)-5-ethoxycarbonyl-4-methyl-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]ethyl-diethylazanium (CID 8864746) is 2-[(6R)-5-ethoxycarbonyl-4-methyl-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]ethyl-diethylazanium.
What is the SMILES notation for 2-[(6R)-5-ethoxycarbonyl-4-methyl-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]ethyl-diethylazanium?
The canonical SMILES for 2-[(6R)-5-ethoxycarbonyl-4-methyl-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]ethyl-diethylazanium is CCOC(=O)C1=C(C)N(CC[NH+](CC)CC)C(=S)N[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(6R)-5-ethoxycarbonyl-4-methyl-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]ethyl-diethylazanium?
The InChIKey is UBLZEAVZIBEWSQ-GOSISDBHSA-O. The full InChI is InChI=1S/C20H28N4O4S/c1-5-22(6-2)12-13-23-14(4)17(19(25)28-7-3)18(21-20(23)29)15-8-10-16(11-9-15)24(26)27/h8-11,18H,5-7,12-13H2,1-4H3,(H,21,29)/p+1/t18-/m1/s1.
What are the key properties of 2-[(6R)-5-ethoxycarbonyl-4-methyl-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]ethyl-diethylazanium?
2-[(6R)-5-ethoxycarbonyl-4-methyl-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]ethyl-diethylazanium has a molecular weight of 421.54 g/mol, XLogP of 1.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R)-5-ethoxycarbonyl-4-methyl-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]ethyl-diethylazanium is sourced from PubChem (CID 8864746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).