2-[benzyl(propyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one

C18H18N4O3 — CID 133383863

IUPAC2-[benzyl(propyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCCCN(Cc1ccccc1)c1nc2ccccn2c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O3/c1-2-11-20(13-14-8-4-3-5-9-14)17-16(22(24)25)18(23)21-12-7-6-10-15(21)19-17/h3-10,12H,2,11,13H2,1H3
InChIKeySLVZWSWSRFZWIP-UHFFFAOYSA-N
MW338.37 g/mol
LogP3.02
Rot. Bonds6

About 2-[benzyl(propyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one

2-[benzyl(propyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 133383863) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 2-[benzyl(propyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[benzyl(propyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID133383863
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name2-[benzyl(propyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCCCN(Cc1ccccc1)c1nc2ccccn2c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O3/c1-2-11-20(13-14-8-4-3-5-9-14)17-16(22(24)25)18(23)21-12-7-6-10-15(21)19-17/h3-10,12H,2,11,13H2,1H3
InChIKeySLVZWSWSRFZWIP-UHFFFAOYSA-N
XLogP3.02
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[benzyl(propyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[benzyl(propyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 133383863) is 2-[benzyl(propyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[benzyl(propyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[benzyl(propyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one is CCCN(Cc1ccccc1)c1nc2ccccn2c(=O)c1[N+](=O)[O-].
What is the InChIKey of 2-[benzyl(propyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is SLVZWSWSRFZWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-2-11-20(13-14-8-4-3-5-9-14)17-16(22(24)25)18(23)21-12-7-6-10-15(21)19-17/h3-10,12H,2,11,13H2,1H3.
What are the key properties of 2-[benzyl(propyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
2-[benzyl(propyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 338.37 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(propyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 133383863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).