2-[4-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol

C16H20N8O5 — CID 23492602

IUPAC2-[4-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol
SMILESO=[N+]([O-])c1ccc(NNc2ncnc(N3CCN(CCO)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C16H20N8O5/c25-10-9-21-5-7-22(8-6-21)16-14(24(28)29)15(17-11-18-16)20-19-12-1-3-13(4-2-12)23(26)27/h1-4,11,19,25H,5-10H2,(H,17,18,20)
InChIKeyRSYYKXJXMBMVKS-UHFFFAOYSA-N
MW404.39 g/mol
LogP0.85
Rot. Bonds8

About 2-[4-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol

2-[4-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol (PubChem CID 23492602) has the molecular formula C16H20N8O5 and a molecular weight of 404.39 g/mol. Its IUPAC name is 2-[4-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol
PubChem CID23492602
Molecular FormulaC16H20N8O5
Molecular Weight404.39 g/mol
Exact Mass404.16
IUPAC Name2-[4-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol
SMILESO=[N+]([O-])c1ccc(NNc2ncnc(N3CCN(CCO)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C16H20N8O5/c25-10-9-21-5-7-22(8-6-21)16-14(24(28)29)15(17-11-18-16)20-19-12-1-3-13(4-2-12)23(26)27/h1-4,11,19,25H,5-10H2,(H,17,18,20)
InChIKeyRSYYKXJXMBMVKS-UHFFFAOYSA-N
XLogP0.85
TPSA162.83 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.39
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

2-[4-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol
CID 23492642
2-[4-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 23492715
2-[4-[6-(2-bromoanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol
CID 23492632
N'-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 23492683
1-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)hydrazine
CID 23491009
2-[4-[6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol
CID 23492743
N-(2-morpholin-4-ylethyl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 22526884
6-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 23490316
1-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-phenylhydrazine
CID 23491364
1-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]-2-phenylhydrazine
CID 22526624
2-[4-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethanol
CID 23492649
methyl 1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23492722

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol (CID 23492602) is 2-[4-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol is O=[N+]([O-])c1ccc(NNc2ncnc(N3CCN(CCO)CC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol?
The InChIKey is RSYYKXJXMBMVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N8O5/c25-10-9-21-5-7-22(8-6-21)16-14(24(28)29)15(17-11-18-16)20-19-12-1-3-13(4-2-12)23(26)27/h1-4,11,19,25H,5-10H2,(H,17,18,20).
What are the key properties of 2-[4-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol?
2-[4-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol has a molecular weight of 404.39 g/mol, XLogP of 0.85, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 23492602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).