ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-(2-methylcyclopentyl)amino]propanoate

C15H21ClN4O4 — CID 87619349

IUPACethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-(2-methylcyclopentyl)amino]propanoate
SMILESCCOC(=O)CCN(c1nc(Cl)ncc1[N+](=O)[O-])C1CCCC1C
InChIInChI=1S/C15H21ClN4O4/c1-3-24-13(21)7-8-19(11-6-4-5-10(11)2)14-12(20(22)23)9-17-15(16)18-14/h9-11H,3-8H2,1-2H3
InChIKeyLMQJREHREMDMPI-UHFFFAOYSA-N
MW356.81 g/mol
LogP2.99
Rot. Bonds7

About ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-(2-methylcyclopentyl)amino]propanoate

ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-(2-methylcyclopentyl)amino]propanoate (PubChem CID 87619349) has the molecular formula C15H21ClN4O4 and a molecular weight of 356.81 g/mol. Its IUPAC name is ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-(2-methylcyclopentyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-(2-methylcyclopentyl)amino]propanoate
PubChem CID87619349
Molecular FormulaC15H21ClN4O4
Molecular Weight356.81 g/mol
Exact Mass356.13
IUPAC Nameethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-(2-methylcyclopentyl)amino]propanoate
SMILESCCOC(=O)CCN(c1nc(Cl)ncc1[N+](=O)[O-])C1CCCC1C
InChIInChI=1S/C15H21ClN4O4/c1-3-24-13(21)7-8-19(11-6-4-5-10(11)2)14-12(20(22)23)9-17-15(16)18-14/h9-11H,3-8H2,1-2H3
InChIKeyLMQJREHREMDMPI-UHFFFAOYSA-N
XLogP2.99
TPSA98.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 3-[(2-chloro-5-nitropyrimidin-4-yl)-(2-methylcyclopentyl)amino]propanoate?
The IUPAC name of ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-(2-methylcyclopentyl)amino]propanoate (CID 87619349) is ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-(2-methylcyclopentyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-(2-methylcyclopentyl)amino]propanoate?
The canonical SMILES for ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-(2-methylcyclopentyl)amino]propanoate is CCOC(=O)CCN(c1nc(Cl)ncc1[N+](=O)[O-])C1CCCC1C.
What is the InChIKey of ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-(2-methylcyclopentyl)amino]propanoate?
The InChIKey is LMQJREHREMDMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O4/c1-3-24-13(21)7-8-19(11-6-4-5-10(11)2)14-12(20(22)23)9-17-15(16)18-14/h9-11H,3-8H2,1-2H3.
What are the key properties of ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-(2-methylcyclopentyl)amino]propanoate?
ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-(2-methylcyclopentyl)amino]propanoate has a molecular weight of 356.81 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-(2-methylcyclopentyl)amino]propanoate is sourced from PubChem (CID 87619349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).