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

C15H21ClN4O4 — CID 150615098

IUPAC2-[(2-chloro-5-nitropyrimidin-4-yl)-(3-methylcyclopentyl)amino]ethyl propanoate
SMILESCCC(=O)OCCN(c1nc(Cl)ncc1[N+](=O)[O-])C1CCC(C)C1
InChIInChI=1S/C15H21ClN4O4/c1-3-13(21)24-7-6-19(11-5-4-10(2)8-11)14-12(20(22)23)9-17-15(16)18-14/h9-11H,3-8H2,1-2H3
InChIKeyIUSGNJKZQNQITN-UHFFFAOYSA-N
MW356.81 g/mol
LogP2.99
Rot. Bonds7

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

2-[(2-chloro-5-nitropyrimidin-4-yl)-(3-methylcyclopentyl)amino]ethyl propanoate (PubChem CID 150615098) has the molecular formula C15H21ClN4O4 and a molecular weight of 356.81 g/mol. Its IUPAC name is 2-[(2-chloro-5-nitropyrimidin-4-yl)-(3-methylcyclopentyl)amino]ethyl propanoate.

Molecular Properties

Compound Name2-[(2-chloro-5-nitropyrimidin-4-yl)-(3-methylcyclopentyl)amino]ethyl propanoate
PubChem CID150615098
Molecular FormulaC15H21ClN4O4
Molecular Weight356.81 g/mol
Exact Mass356.13
IUPAC Name2-[(2-chloro-5-nitropyrimidin-4-yl)-(3-methylcyclopentyl)amino]ethyl propanoate
SMILESCCC(=O)OCCN(c1nc(Cl)ncc1[N+](=O)[O-])C1CCC(C)C1
InChIInChI=1S/C15H21ClN4O4/c1-3-13(21)24-7-6-19(11-5-4-10(2)8-11)14-12(20(22)23)9-17-15(16)18-14/h9-11H,3-8H2,1-2H3
InChIKeyIUSGNJKZQNQITN-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 2-[(2-chloro-5-nitropyrimidin-4-yl)-(3-methylcyclopentyl)amino]ethyl propanoate?
The IUPAC name of 2-[(2-chloro-5-nitropyrimidin-4-yl)-(3-methylcyclopentyl)amino]ethyl propanoate (CID 150615098) is 2-[(2-chloro-5-nitropyrimidin-4-yl)-(3-methylcyclopentyl)amino]ethyl propanoate.
What is the SMILES notation for 2-[(2-chloro-5-nitropyrimidin-4-yl)-(3-methylcyclopentyl)amino]ethyl propanoate?
The canonical SMILES for 2-[(2-chloro-5-nitropyrimidin-4-yl)-(3-methylcyclopentyl)amino]ethyl propanoate is CCC(=O)OCCN(c1nc(Cl)ncc1[N+](=O)[O-])C1CCC(C)C1.
What is the InChIKey of 2-[(2-chloro-5-nitropyrimidin-4-yl)-(3-methylcyclopentyl)amino]ethyl propanoate?
The InChIKey is IUSGNJKZQNQITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O4/c1-3-13(21)24-7-6-19(11-5-4-10(2)8-11)14-12(20(22)23)9-17-15(16)18-14/h9-11H,3-8H2,1-2H3.
What are the key properties of 2-[(2-chloro-5-nitropyrimidin-4-yl)-(3-methylcyclopentyl)amino]ethyl propanoate?
2-[(2-chloro-5-nitropyrimidin-4-yl)-(3-methylcyclopentyl)amino]ethyl 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 2-[(2-chloro-5-nitropyrimidin-4-yl)-(3-methylcyclopentyl)amino]ethyl propanoate is sourced from PubChem (CID 150615098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).