2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide

C18H24N6O4 — CID 42954841

IUPAC2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN1CCCN(c2nc3ccccn3c(=O)c2[N+](=O)[O-])CC1
InChIInChI=1S/C18H24N6O4/c1-13(2)19-15(25)12-21-7-5-8-22(11-10-21)17-16(24(27)28)18(26)23-9-4-3-6-14(23)20-17/h3-4,6,9,13H,5,7-8,10-12H2,1-2H3,(H,19,25)
InChIKeyKYBQGSUSPWDLQZ-UHFFFAOYSA-N
MW388.43 g/mol
LogP0.64
Rot. Bonds5

About 2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide

2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide (PubChem CID 42954841) has the molecular formula C18H24N6O4 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
PubChem CID42954841
Molecular FormulaC18H24N6O4
Molecular Weight388.43 g/mol
Exact Mass388.19
IUPAC Name2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN1CCCN(c2nc3ccccn3c(=O)c2[N+](=O)[O-])CC1
InChIInChI=1S/C18H24N6O4/c1-13(2)19-15(25)12-21-7-5-8-22(11-10-21)17-16(24(27)28)18(26)23-9-4-3-6-14(23)20-17/h3-4,6,9,13H,5,7-8,10-12H2,1-2H3,(H,19,25)
InChIKeyKYBQGSUSPWDLQZ-UHFFFAOYSA-N
XLogP0.64
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 50.64
H-Bond Donors ≤ 51
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-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide (CID 42954841) is 2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)CN1CCCN(c2nc3ccccn3c(=O)c2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide?
The InChIKey is KYBQGSUSPWDLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O4/c1-13(2)19-15(25)12-21-7-5-8-22(11-10-21)17-16(24(27)28)18(26)23-9-4-3-6-14(23)20-17/h3-4,6,9,13H,5,7-8,10-12H2,1-2H3,(H,19,25).
What are the key properties of 2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide?
2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide has a molecular weight of 388.43 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 42954841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).