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

C19H25N3O4S — CID 14097253

IUPACethyl 6-methyl-4-(3-nitrophenyl)-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCCCCSC1=NC(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)=C(C)N1
InChIInChI=1S/C19H25N3O4S/c1-4-6-7-11-27-19-20-13(3)16(18(23)26-5-2)17(21-19)14-9-8-10-15(12-14)22(24)25/h8-10,12,17H,4-7,11H2,1-3H3,(H,20,21)
InChIKeySROZFJNBWIWEOA-UHFFFAOYSA-N
MW391.49 g/mol
LogP4.36
Rot. Bonds8

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

ethyl 6-methyl-4-(3-nitrophenyl)-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 14097253) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is ethyl 6-methyl-4-(3-nitrophenyl)-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-4-(3-nitrophenyl)-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID14097253
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Nameethyl 6-methyl-4-(3-nitrophenyl)-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCCCCSC1=NC(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)=C(C)N1
InChIInChI=1S/C19H25N3O4S/c1-4-6-7-11-27-19-20-13(3)16(18(23)26-5-2)17(21-19)14-9-8-10-15(12-14)22(24)25/h8-10,12,17H,4-7,11H2,1-3H3,(H,20,21)
InChIKeySROZFJNBWIWEOA-UHFFFAOYSA-N
XLogP4.36
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-4-(3-nitrophenyl)-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate (CID 14097253) is ethyl 6-methyl-4-(3-nitrophenyl)-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-4-(3-nitrophenyl)-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-4-(3-nitrophenyl)-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate is CCCCCSC1=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-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is SROZFJNBWIWEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-4-6-7-11-27-19-20-13(3)16(18(23)26-5-2)17(21-19)14-9-8-10-15(12-14)22(24)25/h8-10,12,17H,4-7,11H2,1-3H3,(H,20,21).
What are the key properties of ethyl 6-methyl-4-(3-nitrophenyl)-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate?
ethyl 6-methyl-4-(3-nitrophenyl)-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 391.49 g/mol, XLogP of 4.36, 8 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-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 14097253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).