ethyl 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate

C16H20N6O4S — CID 59359796

IUPACethyl 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccc(C)nc1)c1nc(SC)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C16H20N6O4S/c1-4-26-12(23)9-21(8-11-6-5-10(2)18-7-11)15-13(22(24)25)14(17)19-16(20-15)27-3/h5-7H,4,8-9H2,1-3H3,(H2,17,19,20)
InChIKeyIGZGPJAXVREUQB-UHFFFAOYSA-N
MW392.44 g/mol
LogP1.96
Rot. Bonds8

About ethyl 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate

ethyl 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate (PubChem CID 59359796) has the molecular formula C16H20N6O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is ethyl 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate
PubChem CID59359796
Molecular FormulaC16H20N6O4S
Molecular Weight392.44 g/mol
Exact Mass392.13
IUPAC Nameethyl 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccc(C)nc1)c1nc(SC)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C16H20N6O4S/c1-4-26-12(23)9-21(8-11-6-5-10(2)18-7-11)15-13(22(24)25)14(17)19-16(20-15)27-3/h5-7H,4,8-9H2,1-3H3,(H2,17,19,20)
InChIKeyIGZGPJAXVREUQB-UHFFFAOYSA-N
XLogP1.96
TPSA137.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 51.96
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'}

Analyze ethyl 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate?
The IUPAC name of ethyl 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate (CID 59359796) is ethyl 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate.
What is the SMILES notation for ethyl 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate?
The canonical SMILES for ethyl 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate is CCOC(=O)CN(Cc1ccc(C)nc1)c1nc(SC)nc(N)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate?
The InChIKey is IGZGPJAXVREUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O4S/c1-4-26-12(23)9-21(8-11-6-5-10(2)18-7-11)15-13(22(24)25)14(17)19-16(20-15)27-3/h5-7H,4,8-9H2,1-3H3,(H2,17,19,20).
What are the key properties of ethyl 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate?
ethyl 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate has a molecular weight of 392.44 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate is sourced from PubChem (CID 59359796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).