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

C22H29N5O4S — CID 118671210

IUPACethyl 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[3-(cyclopentylmethyl)phenyl]methyl]amino]acetate
SMILESCCOC(=O)CN(Cc1cccc(CC2CCCC2)c1)c1nc(SC)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C22H29N5O4S/c1-3-31-18(28)14-26(21-19(27(29)30)20(23)24-22(25-21)32-2)13-17-10-6-9-16(12-17)11-15-7-4-5-8-15/h6,9-10,12,15H,3-5,7-8,11,13-14H2,1-2H3,(H2,23,24,25)
InChIKeyUWPCCJQNSNSSII-UHFFFAOYSA-N
MW459.57 g/mol
LogP3.99
Rot. Bonds10

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

ethyl 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[3-(cyclopentylmethyl)phenyl]methyl]amino]acetate (PubChem CID 118671210) has the molecular formula C22H29N5O4S and a molecular weight of 459.57 g/mol. Its IUPAC name is ethyl 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[3-(cyclopentylmethyl)phenyl]methyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[3-(cyclopentylmethyl)phenyl]methyl]amino]acetate
PubChem CID118671210
Molecular FormulaC22H29N5O4S
Molecular Weight459.57 g/mol
Exact Mass459.19
IUPAC Nameethyl 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[3-(cyclopentylmethyl)phenyl]methyl]amino]acetate
SMILESCCOC(=O)CN(Cc1cccc(CC2CCCC2)c1)c1nc(SC)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C22H29N5O4S/c1-3-31-18(28)14-26(21-19(27(29)30)20(23)24-22(25-21)32-2)13-17-10-6-9-16(12-17)11-15-7-4-5-8-15/h6,9-10,12,15H,3-5,7-8,11,13-14H2,1-2H3,(H2,23,24,25)
InChIKeyUWPCCJQNSNSSII-UHFFFAOYSA-N
XLogP3.99
TPSA124.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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)-[[3-(cyclopentylmethyl)phenyl]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)-[[3-(cyclopentylmethyl)phenyl]methyl]amino]acetate?
The IUPAC name of ethyl 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[3-(cyclopentylmethyl)phenyl]methyl]amino]acetate (CID 118671210) is ethyl 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[3-(cyclopentylmethyl)phenyl]methyl]amino]acetate.
What is the SMILES notation for ethyl 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[3-(cyclopentylmethyl)phenyl]methyl]amino]acetate?
The canonical SMILES for ethyl 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[3-(cyclopentylmethyl)phenyl]methyl]amino]acetate is CCOC(=O)CN(Cc1cccc(CC2CCCC2)c1)c1nc(SC)nc(N)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[3-(cyclopentylmethyl)phenyl]methyl]amino]acetate?
The InChIKey is UWPCCJQNSNSSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4S/c1-3-31-18(28)14-26(21-19(27(29)30)20(23)24-22(25-21)32-2)13-17-10-6-9-16(12-17)11-15-7-4-5-8-15/h6,9-10,12,15H,3-5,7-8,11,13-14H2,1-2H3,(H2,23,24,25).
What are the key properties of ethyl 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[3-(cyclopentylmethyl)phenyl]methyl]amino]acetate?
ethyl 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[3-(cyclopentylmethyl)phenyl]methyl]amino]acetate has a molecular weight of 459.57 g/mol, XLogP of 3.99, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[3-(cyclopentylmethyl)phenyl]methyl]amino]acetate is sourced from PubChem (CID 118671210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).