2-[4-[6-(2-bromoanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol

C16H19BrN6O3 — CID 23492632

IUPAC2-[4-[6-(2-bromoanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol
SMILESO=[N+]([O-])c1c(Nc2ccccc2Br)ncnc1N1CCN(CCO)CC1
InChIInChI=1S/C16H19BrN6O3/c17-12-3-1-2-4-13(12)20-15-14(23(25)26)16(19-11-18-15)22-7-5-21(6-8-22)9-10-24/h1-4,11,24H,5-10H2,(H,18,19,20)
InChIKeyKLHSJOFJQQHNPU-UHFFFAOYSA-N
MW423.27 g/mol
LogP2.01
Rot. Bonds6

About 2-[4-[6-(2-bromoanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol

2-[4-[6-(2-bromoanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol (PubChem CID 23492632) has the molecular formula C16H19BrN6O3 and a molecular weight of 423.27 g/mol. Its IUPAC name is 2-[4-[6-(2-bromoanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[6-(2-bromoanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol
PubChem CID23492632
Molecular FormulaC16H19BrN6O3
Molecular Weight423.27 g/mol
Exact Mass422.07
IUPAC Name2-[4-[6-(2-bromoanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol
SMILESO=[N+]([O-])c1c(Nc2ccccc2Br)ncnc1N1CCN(CCO)CC1
InChIInChI=1S/C16H19BrN6O3/c17-12-3-1-2-4-13(12)20-15-14(23(25)26)16(19-11-18-15)22-7-5-21(6-8-22)9-10-24/h1-4,11,24H,5-10H2,(H,18,19,20)
InChIKeyKLHSJOFJQQHNPU-UHFFFAOYSA-N
XLogP2.01
TPSA107.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.27
LogP ≤ 52.01
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

N-(2-bromophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22532219
6-(4-benzylpiperidin-1-yl)-N-(2-bromophenyl)-5-nitropyrimidin-4-amine
CID 23491395
2-[4-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol
CID 23492642
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-bromophenyl)-5-nitropyrimidin-4-amine
CID 22532217
2-[4-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 23492602
2-[4-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 23492715
N'-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 23492683
2-[4-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethanol
CID 23492649
N-(2-bromophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492107
2-[4-[6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol
CID 23492743
N-(2-bromophenyl)-6-chloro-5-nitropyrimidin-4-amine
CID 23477333
6-(4-methylpiperazin-1-yl)-5-nitro-N-phenylpyrimidin-4-amine
CID 23490122

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(2-bromoanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[6-(2-bromoanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol (CID 23492632) is 2-[4-[6-(2-bromoanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[6-(2-bromoanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[6-(2-bromoanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol is O=[N+]([O-])c1c(Nc2ccccc2Br)ncnc1N1CCN(CCO)CC1.
What is the InChIKey of 2-[4-[6-(2-bromoanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol?
The InChIKey is KLHSJOFJQQHNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN6O3/c17-12-3-1-2-4-13(12)20-15-14(23(25)26)16(19-11-18-15)22-7-5-21(6-8-22)9-10-24/h1-4,11,24H,5-10H2,(H,18,19,20).
What are the key properties of 2-[4-[6-(2-bromoanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol?
2-[4-[6-(2-bromoanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol has a molecular weight of 423.27 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(2-bromoanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 23492632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).