ethyl 6-methyl-4-(3-nitrophenyl)-2-prop-2-enylsulfanyl-1,4-dihydropyrimidine-5-carboxylate

C17H19N3O4S — CID 14097252

IUPACethyl 6-methyl-4-(3-nitrophenyl)-2-prop-2-enylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
SMILESC=CCSC1=NC(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)=C(C)N1
InChIInChI=1S/C17H19N3O4S/c1-4-9-25-17-18-11(3)14(16(21)24-5-2)15(19-17)12-7-6-8-13(10-12)20(22)23/h4,6-8,10,15H,1,5,9H2,2-3H3,(H,18,19)
InChIKeyUKJJLZCOCZIGDB-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.35
Rot. Bonds6

About ethyl 6-methyl-4-(3-nitrophenyl)-2-prop-2-enylsulfanyl-1,4-dihydropyrimidine-5-carboxylate

ethyl 6-methyl-4-(3-nitrophenyl)-2-prop-2-enylsulfanyl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 14097252) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is ethyl 6-methyl-4-(3-nitrophenyl)-2-prop-2-enylsulfanyl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-4-(3-nitrophenyl)-2-prop-2-enylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID14097252
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Nameethyl 6-methyl-4-(3-nitrophenyl)-2-prop-2-enylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
SMILESC=CCSC1=NC(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)=C(C)N1
InChIInChI=1S/C17H19N3O4S/c1-4-9-25-17-18-11(3)14(16(21)24-5-2)15(19-17)12-7-6-8-13(10-12)20(22)23/h4,6-8,10,15H,1,5,9H2,2-3H3,(H,18,19)
InChIKeyUKJJLZCOCZIGDB-UHFFFAOYSA-N
XLogP3.35
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-4-(3-nitrophenyl)-2-prop-2-enylsulfanyl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-4-(3-nitrophenyl)-2-prop-2-enylsulfanyl-1,4-dihydropyrimidine-5-carboxylate (CID 14097252) is ethyl 6-methyl-4-(3-nitrophenyl)-2-prop-2-enylsulfanyl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-4-(3-nitrophenyl)-2-prop-2-enylsulfanyl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-4-(3-nitrophenyl)-2-prop-2-enylsulfanyl-1,4-dihydropyrimidine-5-carboxylate is C=CCSC1=NC(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)=C(C)N1.
What is the InChIKey of ethyl 6-methyl-4-(3-nitrophenyl)-2-prop-2-enylsulfanyl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is UKJJLZCOCZIGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-4-9-25-17-18-11(3)14(16(21)24-5-2)15(19-17)12-7-6-8-13(10-12)20(22)23/h4,6-8,10,15H,1,5,9H2,2-3H3,(H,18,19).
What are the key properties of ethyl 6-methyl-4-(3-nitrophenyl)-2-prop-2-enylsulfanyl-1,4-dihydropyrimidine-5-carboxylate?
ethyl 6-methyl-4-(3-nitrophenyl)-2-prop-2-enylsulfanyl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 361.42 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-4-(3-nitrophenyl)-2-prop-2-enylsulfanyl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 14097252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).