ethyl 4-(4-methyl-3-nitrophenyl)-6-propyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate

C17H19N3O4S — CID 30470223

IUPACethyl 4-(4-methyl-3-nitrophenyl)-6-propyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCCCc1[nH]c(=S)nc(-c2ccc(C)c([N+](=O)[O-])c2)c1C(=O)OCC
InChIInChI=1S/C17H19N3O4S/c1-4-6-12-14(16(21)24-5-2)15(19-17(25)18-12)11-8-7-10(3)13(9-11)20(22)23/h7-9H,4-6H2,1-3H3,(H,18,19,25)
InChIKeyNJLCXKMSJJZWIX-UHFFFAOYSA-N
MW361.42 g/mol
LogP4.15
Rot. Bonds6

About ethyl 4-(4-methyl-3-nitrophenyl)-6-propyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate

ethyl 4-(4-methyl-3-nitrophenyl)-6-propyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate (PubChem CID 30470223) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is ethyl 4-(4-methyl-3-nitrophenyl)-6-propyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methyl-3-nitrophenyl)-6-propyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate
PubChem CID30470223
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Nameethyl 4-(4-methyl-3-nitrophenyl)-6-propyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCCCc1[nH]c(=S)nc(-c2ccc(C)c([N+](=O)[O-])c2)c1C(=O)OCC
InChIInChI=1S/C17H19N3O4S/c1-4-6-12-14(16(21)24-5-2)15(19-17(25)18-12)11-8-7-10(3)13(9-11)20(22)23/h7-9H,4-6H2,1-3H3,(H,18,19,25)
InChIKeyNJLCXKMSJJZWIX-UHFFFAOYSA-N
XLogP4.15
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 54.15
H-Bond Donors ≤ 51
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

ethyl 4-(4-methoxy-3-nitrophenyl)-6-propan-2-yl-2-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 30470258
methyl 4-(4-chloro-3-nitrophenyl)-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 30470296
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
ethyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate
CID 95911134
3-(4-methyl-3-nitrophenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115391525
ethyl 2-(4-nitrophenyl)-5-propyl-1H-imidazole-4-carboxylate
CID 66572243
2-amino-4-(4-methyl-3-nitrophenyl)-1,3-thiazole-5-carboxylic acid
CID 82225715
ethyl 1,3-dimethyl-7-(4-methyl-3-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 2422325
2-ethyl-6-(4-methyl-3-nitrophenyl)pyridine-3-carboxylic acid
CID 116532972
ethyl 4-methyl-6-(2-nitrophenyl)-2-phenylpyrimidine-5-carboxylate
CID 15147510
ethyl 5-methyl-3-(3-nitrophenyl)-1H-pyrazole-4-carboxylate
CID 101440422
ethyl 2-amino-4-(4-chloro-3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 22282457

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methyl-3-nitrophenyl)-6-propyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-methyl-3-nitrophenyl)-6-propyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate (CID 30470223) is ethyl 4-(4-methyl-3-nitrophenyl)-6-propyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-methyl-3-nitrophenyl)-6-propyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-methyl-3-nitrophenyl)-6-propyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate is CCCc1[nH]c(=S)nc(-c2ccc(C)c([N+](=O)[O-])c2)c1C(=O)OCC.
What is the InChIKey of ethyl 4-(4-methyl-3-nitrophenyl)-6-propyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate?
The InChIKey is NJLCXKMSJJZWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-4-6-12-14(16(21)24-5-2)15(19-17(25)18-12)11-8-7-10(3)13(9-11)20(22)23/h7-9H,4-6H2,1-3H3,(H,18,19,25).
What are the key properties of ethyl 4-(4-methyl-3-nitrophenyl)-6-propyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate?
ethyl 4-(4-methyl-3-nitrophenyl)-6-propyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate has a molecular weight of 361.42 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methyl-3-nitrophenyl)-6-propyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 30470223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).