2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazin-1-yl]-N-prop-2-enylacetamide

C17H20N6O4 — CID 43049504

IUPAC2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazin-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CCN(c2nc3ccccn3c(=O)c2[N+](=O)[O-])CC1
InChIInChI=1S/C17H20N6O4/c1-2-6-18-14(24)12-20-8-10-21(11-9-20)16-15(23(26)27)17(25)22-7-4-3-5-13(22)19-16/h2-5,7H,1,6,8-12H2,(H,18,24)
InChIKeyUWTVJFCXNIEECM-UHFFFAOYSA-N
MW372.39 g/mol
LogP0.03
Rot. Bonds6

About 2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazin-1-yl]-N-prop-2-enylacetamide

2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazin-1-yl]-N-prop-2-enylacetamide (PubChem CID 43049504) has the molecular formula C17H20N6O4 and a molecular weight of 372.39 g/mol. Its IUPAC name is 2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazin-1-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazin-1-yl]-N-prop-2-enylacetamide
PubChem CID43049504
Molecular FormulaC17H20N6O4
Molecular Weight372.39 g/mol
Exact Mass372.15
IUPAC Name2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazin-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CCN(c2nc3ccccn3c(=O)c2[N+](=O)[O-])CC1
InChIInChI=1S/C17H20N6O4/c1-2-6-18-14(24)12-20-8-10-21(11-9-20)16-15(23(26)27)17(25)22-7-4-3-5-13(22)19-16/h2-5,7H,1,6,8-12H2,(H,18,24)
InChIKeyUWTVJFCXNIEECM-UHFFFAOYSA-N
XLogP0.03
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazin-1-yl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazin-1-yl]-N-prop-2-enylacetamide (CID 43049504) is 2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazin-1-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazin-1-yl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazin-1-yl]-N-prop-2-enylacetamide is C=CCNC(=O)CN1CCN(c2nc3ccccn3c(=O)c2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazin-1-yl]-N-prop-2-enylacetamide?
The InChIKey is UWTVJFCXNIEECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O4/c1-2-6-18-14(24)12-20-8-10-21(11-9-20)16-15(23(26)27)17(25)22-7-4-3-5-13(22)19-16/h2-5,7H,1,6,8-12H2,(H,18,24).
What are the key properties of 2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazin-1-yl]-N-prop-2-enylacetamide?
2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazin-1-yl]-N-prop-2-enylacetamide has a molecular weight of 372.39 g/mol, XLogP of 0.03, 6 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)piperazin-1-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 43049504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).