2-[2-[(4-chlorophenyl)methoxy]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one

C17H15ClN4O4 — CID 133390167

IUPAC2-[2-[(4-chlorophenyl)methoxy]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(NCCOCc2ccc(Cl)cc2)nc2ccccn12
InChIInChI=1S/C17H15ClN4O4/c18-13-6-4-12(5-7-13)11-26-10-8-19-16-15(22(24)25)17(23)21-9-2-1-3-14(21)20-16/h1-7,9,19H,8,10-11H2
InChIKeyGARKHAYQAHCYKN-UHFFFAOYSA-N
MW374.78 g/mol
LogP2.88
Rot. Bonds7

About 2-[2-[(4-chlorophenyl)methoxy]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one

2-[2-[(4-chlorophenyl)methoxy]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 133390167) has the molecular formula C17H15ClN4O4 and a molecular weight of 374.78 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenyl)methoxy]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-[(4-chlorophenyl)methoxy]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID133390167
Molecular FormulaC17H15ClN4O4
Molecular Weight374.78 g/mol
Exact Mass374.08
IUPAC Name2-[2-[(4-chlorophenyl)methoxy]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(NCCOCc2ccc(Cl)cc2)nc2ccccn12
InChIInChI=1S/C17H15ClN4O4/c18-13-6-4-12(5-7-13)11-26-10-8-19-16-15(22(24)25)17(23)21-9-2-1-3-14(21)20-16/h1-7,9,19H,8,10-11H2
InChIKeyGARKHAYQAHCYKN-UHFFFAOYSA-N
XLogP2.88
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(4-chlorophenyl)methoxy]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[2-[(4-chlorophenyl)methoxy]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 133390167) is 2-[2-[(4-chlorophenyl)methoxy]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[2-[(4-chlorophenyl)methoxy]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[2-[(4-chlorophenyl)methoxy]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one is O=c1c([N+](=O)[O-])c(NCCOCc2ccc(Cl)cc2)nc2ccccn12.
What is the InChIKey of 2-[2-[(4-chlorophenyl)methoxy]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is GARKHAYQAHCYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O4/c18-13-6-4-12(5-7-13)11-26-10-8-19-16-15(22(24)25)17(23)21-9-2-1-3-14(21)20-16/h1-7,9,19H,8,10-11H2.
What are the key properties of 2-[2-[(4-chlorophenyl)methoxy]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
2-[2-[(4-chlorophenyl)methoxy]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 374.78 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenyl)methoxy]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 133390167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).