2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one

C18H16N4O5 — CID 42884633

IUPAC2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCN(CC1COc2ccccc2O1)c1nc2ccccn2c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C18H16N4O5/c1-20(10-12-11-26-13-6-2-3-7-14(13)27-12)17-16(22(24)25)18(23)21-9-5-4-8-15(21)19-17/h2-9,12H,10-11H2,1H3
InChIKeyKUPFRUISXBNBIB-UHFFFAOYSA-N
MW368.35 g/mol
LogP1.88
Rot. Bonds4

About 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one

2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 42884633) has the molecular formula C18H16N4O5 and a molecular weight of 368.35 g/mol. Its IUPAC name is 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID42884633
Molecular FormulaC18H16N4O5
Molecular Weight368.35 g/mol
Exact Mass368.11
IUPAC Name2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCN(CC1COc2ccccc2O1)c1nc2ccccn2c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C18H16N4O5/c1-20(10-12-11-26-13-6-2-3-7-14(13)27-12)17-16(22(24)25)18(23)21-9-5-4-8-15(21)19-17/h2-9,12H,10-11H2,1H3
InChIKeyKUPFRUISXBNBIB-UHFFFAOYSA-N
XLogP1.88
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 42884633) is 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one is CN(CC1COc2ccccc2O1)c1nc2ccccn2c(=O)c1[N+](=O)[O-].
What is the InChIKey of 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is KUPFRUISXBNBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5/c1-20(10-12-11-26-13-6-2-3-7-14(13)27-12)17-16(22(24)25)18(23)21-9-5-4-8-15(21)19-17/h2-9,12H,10-11H2,1H3.
What are the key properties of 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 368.35 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 42884633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).