ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopentylamino]butanoate

C15H21ClN4O4 — CID 87555928

IUPACethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopentylamino]butanoate
SMILESCCOC(=O)CC(C)N(c1nc(Cl)ncc1[N+](=O)[O-])C1CCCC1
InChIInChI=1S/C15H21ClN4O4/c1-3-24-13(21)8-10(2)19(11-6-4-5-7-11)14-12(20(22)23)9-17-15(16)18-14/h9-11H,3-8H2,1-2H3
InChIKeyUFPCXHAIIFQMSN-UHFFFAOYSA-N
MW356.81 g/mol
LogP3.13
Rot. Bonds7

About ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopentylamino]butanoate

ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopentylamino]butanoate (PubChem CID 87555928) 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)-cyclopentylamino]butanoate.

Molecular Properties

Compound Nameethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopentylamino]butanoate
PubChem CID87555928
Molecular FormulaC15H21ClN4O4
Molecular Weight356.81 g/mol
Exact Mass356.13
IUPAC Nameethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopentylamino]butanoate
SMILESCCOC(=O)CC(C)N(c1nc(Cl)ncc1[N+](=O)[O-])C1CCCC1
InChIInChI=1S/C15H21ClN4O4/c1-3-24-13(21)8-10(2)19(11-6-4-5-7-11)14-12(20(22)23)9-17-15(16)18-14/h9-11H,3-8H2,1-2H3
InChIKeyUFPCXHAIIFQMSN-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
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)-cyclopentylamino]butanoate?
The IUPAC name of ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopentylamino]butanoate (CID 87555928) is ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopentylamino]butanoate.
What is the SMILES notation for ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopentylamino]butanoate?
The canonical SMILES for ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopentylamino]butanoate is CCOC(=O)CC(C)N(c1nc(Cl)ncc1[N+](=O)[O-])C1CCCC1.
What is the InChIKey of ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopentylamino]butanoate?
The InChIKey is UFPCXHAIIFQMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O4/c1-3-24-13(21)8-10(2)19(11-6-4-5-7-11)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)-cyclopentylamino]butanoate?
ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopentylamino]butanoate has a molecular weight of 356.81 g/mol, XLogP of 3.13, 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)-cyclopentylamino]butanoate is sourced from PubChem (CID 87555928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).