N-(2,6-dimethylphenyl)-2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazin-1-yl]acetamide

C22H24N6O4 — CID 55522816

IUPACN-(2,6-dimethylphenyl)-2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazin-1-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(c2nc3ccccn3c(=O)c2[N+](=O)[O-])CC1
InChIInChI=1S/C22H24N6O4/c1-15-6-5-7-16(2)19(15)24-18(29)14-25-10-12-26(13-11-25)21-20(28(31)32)22(30)27-9-4-3-8-17(27)23-21/h3-9H,10-14H2,1-2H3,(H,24,29)
InChIKeyQKQJPUFVZRAGFE-UHFFFAOYSA-N
MW436.47 g/mol
LogP1.98
Rot. Bonds5

About N-(2,6-dimethylphenyl)-2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazin-1-yl]acetamide

N-(2,6-dimethylphenyl)-2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazin-1-yl]acetamide (PubChem CID 55522816) has the molecular formula C22H24N6O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazin-1-yl]acetamide
PubChem CID55522816
Molecular FormulaC22H24N6O4
Molecular Weight436.47 g/mol
Exact Mass436.19
IUPAC NameN-(2,6-dimethylphenyl)-2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazin-1-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(c2nc3ccccn3c(=O)c2[N+](=O)[O-])CC1
InChIInChI=1S/C22H24N6O4/c1-15-6-5-7-16(2)19(15)24-18(29)14-25-10-12-26(13-11-25)21-20(28(31)32)22(30)27-9-4-3-8-17(27)23-21/h3-9H,10-14H2,1-2H3,(H,24,29)
InChIKeyQKQJPUFVZRAGFE-UHFFFAOYSA-N
XLogP1.98
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 51.98
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 N-(2,6-dimethylphenyl)-2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazin-1-yl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazin-1-yl]acetamide (CID 55522816) is N-(2,6-dimethylphenyl)-2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazin-1-yl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazin-1-yl]acetamide is Cc1cccc(C)c1NC(=O)CN1CCN(c2nc3ccccn3c(=O)c2[N+](=O)[O-])CC1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazin-1-yl]acetamide?
The InChIKey is QKQJPUFVZRAGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4/c1-15-6-5-7-16(2)19(15)24-18(29)14-25-10-12-26(13-11-25)21-20(28(31)32)22(30)27-9-4-3-8-17(27)23-21/h3-9H,10-14H2,1-2H3,(H,24,29).
What are the key properties of N-(2,6-dimethylphenyl)-2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazin-1-yl]acetamide?
N-(2,6-dimethylphenyl)-2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazin-1-yl]acetamide has a molecular weight of 436.47 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazin-1-yl]acetamide is sourced from PubChem (CID 55522816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).