2-[4-(4-amino-5-nitropyrimidin-2-yl)piperazin-1-yl]-2-phenylacetamide

C16H19N7O3 — CID 60501112

IUPAC2-[4-(4-amino-5-nitropyrimidin-2-yl)piperazin-1-yl]-2-phenylacetamide
SMILESNC(=O)C(c1ccccc1)N1CCN(c2ncc([N+](=O)[O-])c(N)n2)CC1
InChIInChI=1S/C16H19N7O3/c17-14-12(23(25)26)10-19-16(20-14)22-8-6-21(7-9-22)13(15(18)24)11-4-2-1-3-5-11/h1-5,10,13H,6-9H2,(H2,18,24)(H2,17,19,20)
InChIKeyBDPXLJKPEFJUDW-UHFFFAOYSA-N
MW357.37 g/mol
LogP0.32
Rot. Bonds5

About 2-[4-(4-amino-5-nitropyrimidin-2-yl)piperazin-1-yl]-2-phenylacetamide

2-[4-(4-amino-5-nitropyrimidin-2-yl)piperazin-1-yl]-2-phenylacetamide (PubChem CID 60501112) has the molecular formula C16H19N7O3 and a molecular weight of 357.37 g/mol. Its IUPAC name is 2-[4-(4-amino-5-nitropyrimidin-2-yl)piperazin-1-yl]-2-phenylacetamide.

Molecular Properties

Compound Name2-[4-(4-amino-5-nitropyrimidin-2-yl)piperazin-1-yl]-2-phenylacetamide
PubChem CID60501112
Molecular FormulaC16H19N7O3
Molecular Weight357.37 g/mol
Exact Mass357.15
IUPAC Name2-[4-(4-amino-5-nitropyrimidin-2-yl)piperazin-1-yl]-2-phenylacetamide
SMILESNC(=O)C(c1ccccc1)N1CCN(c2ncc([N+](=O)[O-])c(N)n2)CC1
InChIInChI=1S/C16H19N7O3/c17-14-12(23(25)26)10-19-16(20-14)22-8-6-21(7-9-22)13(15(18)24)11-4-2-1-3-5-11/h1-5,10,13H,6-9H2,(H2,18,24)(H2,17,19,20)
InChIKeyBDPXLJKPEFJUDW-UHFFFAOYSA-N
XLogP0.32
TPSA144.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 50.32
H-Bond Donors ≤ 52
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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Related Compounds

5-nitro-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 47204491
2-(4-chlorophenyl)-2-[4-(5-nitropyrimidin-2-yl)piperazin-1-yl]acetamide
CID 133467756
2-[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]-2-phenylacetamide
CID 60579372
2-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-phenylacetamide
CID 16961675
[1-(4-amino-5-nitropyrimidin-2-yl)piperidin-4-yl]methanol
CID 47281088
(2S)-1-(4-amino-5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid
CID 122059846
(2S)-2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-phenylacetamide
CID 99855050
(2R)-2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-phenylacetamide
CID 95587281
2-[4-(2-chlorophenyl)piperazin-1-yl]-2-phenylacetamide
CID 17433888
1-(4-amino-5-nitropyrimidin-2-yl)-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide
CID 133277441
4-amino-2-(4-phenylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 53143912
2-(azocan-1-yl)-2-phenylacetamide
CID 42889497

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-amino-5-nitropyrimidin-2-yl)piperazin-1-yl]-2-phenylacetamide?
The IUPAC name of 2-[4-(4-amino-5-nitropyrimidin-2-yl)piperazin-1-yl]-2-phenylacetamide (CID 60501112) is 2-[4-(4-amino-5-nitropyrimidin-2-yl)piperazin-1-yl]-2-phenylacetamide.
What is the SMILES notation for 2-[4-(4-amino-5-nitropyrimidin-2-yl)piperazin-1-yl]-2-phenylacetamide?
The canonical SMILES for 2-[4-(4-amino-5-nitropyrimidin-2-yl)piperazin-1-yl]-2-phenylacetamide is NC(=O)C(c1ccccc1)N1CCN(c2ncc([N+](=O)[O-])c(N)n2)CC1.
What is the InChIKey of 2-[4-(4-amino-5-nitropyrimidin-2-yl)piperazin-1-yl]-2-phenylacetamide?
The InChIKey is BDPXLJKPEFJUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O3/c17-14-12(23(25)26)10-19-16(20-14)22-8-6-21(7-9-22)13(15(18)24)11-4-2-1-3-5-11/h1-5,10,13H,6-9H2,(H2,18,24)(H2,17,19,20).
What are the key properties of 2-[4-(4-amino-5-nitropyrimidin-2-yl)piperazin-1-yl]-2-phenylacetamide?
2-[4-(4-amino-5-nitropyrimidin-2-yl)piperazin-1-yl]-2-phenylacetamide has a molecular weight of 357.37 g/mol, XLogP of 0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-amino-5-nitropyrimidin-2-yl)piperazin-1-yl]-2-phenylacetamide is sourced from PubChem (CID 60501112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).