ethyl 6-(acetyloxymethyl)-2-methylsulfanyl-4-(2-methylsulfanyl-5-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate

C18H21N3O6S2 — CID 10320966

IUPACethyl 6-(acetyloxymethyl)-2-methylsulfanyl-4-(2-methylsulfanyl-5-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(C)=O)NC(SC)=NC1c1cc([N+](=O)[O-])ccc1SC
InChIInChI=1S/C18H21N3O6S2/c1-5-26-17(23)15-13(9-27-10(2)22)19-18(29-4)20-16(15)12-8-11(21(24)25)6-7-14(12)28-3/h6-8,16H,5,9H2,1-4H3,(H,19,20)
InChIKeyJOPDWRIHFIPHOB-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.06
Rot. Bonds7

About ethyl 6-(acetyloxymethyl)-2-methylsulfanyl-4-(2-methylsulfanyl-5-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate

ethyl 6-(acetyloxymethyl)-2-methylsulfanyl-4-(2-methylsulfanyl-5-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 10320966) has the molecular formula C18H21N3O6S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is ethyl 6-(acetyloxymethyl)-2-methylsulfanyl-4-(2-methylsulfanyl-5-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(acetyloxymethyl)-2-methylsulfanyl-4-(2-methylsulfanyl-5-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID10320966
Molecular FormulaC18H21N3O6S2
Molecular Weight439.52 g/mol
Exact Mass439.09
IUPAC Nameethyl 6-(acetyloxymethyl)-2-methylsulfanyl-4-(2-methylsulfanyl-5-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(C)=O)NC(SC)=NC1c1cc([N+](=O)[O-])ccc1SC
InChIInChI=1S/C18H21N3O6S2/c1-5-26-17(23)15-13(9-27-10(2)22)19-18(29-4)20-16(15)12-8-11(21(24)25)6-7-14(12)28-3/h6-8,16H,5,9H2,1-4H3,(H,19,20)
InChIKeyJOPDWRIHFIPHOB-UHFFFAOYSA-N
XLogP3.06
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-6-methyl-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
CID 3980321
ethyl (4R)-4-methyl-6-[(4-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7859457
ethyl (4R)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
CID 124524439
(2-hydroxy-5-nitrophenyl)methyl acetate
CID 68967158
ethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoate
CID 56772845
ethyl 2-acetamido-5-nitrobenzoate
CID 141062854
ethyl 4-methyl-6-[(3-nitro-4-phenylsulfanylbenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4832617
5-O-ethyl 3-O-methyl 2-(methoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46887652
ethyl 4-(2-methyl-4-nitrophenyl)sulfanylbenzoate
CID 91879474
ethyl 5-(2-bromo-5-nitrophenyl)-2H-triazole-4-carboxylate
CID 169399207
ethyl 6-[(2-fluoro-4-nitrophenoxy)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46484771
1-(2-methylsulfanyl-5-nitrophenyl)propan-1-one
CID 170836459

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(acetyloxymethyl)-2-methylsulfanyl-4-(2-methylsulfanyl-5-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(acetyloxymethyl)-2-methylsulfanyl-4-(2-methylsulfanyl-5-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate (CID 10320966) is ethyl 6-(acetyloxymethyl)-2-methylsulfanyl-4-(2-methylsulfanyl-5-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(acetyloxymethyl)-2-methylsulfanyl-4-(2-methylsulfanyl-5-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(acetyloxymethyl)-2-methylsulfanyl-4-(2-methylsulfanyl-5-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(C)=O)NC(SC)=NC1c1cc([N+](=O)[O-])ccc1SC.
What is the InChIKey of ethyl 6-(acetyloxymethyl)-2-methylsulfanyl-4-(2-methylsulfanyl-5-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is JOPDWRIHFIPHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6S2/c1-5-26-17(23)15-13(9-27-10(2)22)19-18(29-4)20-16(15)12-8-11(21(24)25)6-7-14(12)28-3/h6-8,16H,5,9H2,1-4H3,(H,19,20).
What are the key properties of ethyl 6-(acetyloxymethyl)-2-methylsulfanyl-4-(2-methylsulfanyl-5-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate?
ethyl 6-(acetyloxymethyl)-2-methylsulfanyl-4-(2-methylsulfanyl-5-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 439.52 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(acetyloxymethyl)-2-methylsulfanyl-4-(2-methylsulfanyl-5-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 10320966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).