N'-[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide

C24H19BrN6O3 — CID 22536977

IUPACN'-[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
SMILESO=C(NNc1ncnc(Nc2cccc(Br)c2)c1[N+](=O)[O-])C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H19BrN6O3/c25-18-12-7-13-19(14-18)28-22-21(31(33)34)23(27-15-26-22)29-30-24(32)20(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-15,20H,(H,30,32)(H2,26,27,28,29)
InChIKeyXGJCZSLIKWFSQQ-UHFFFAOYSA-N
MW519.36 g/mol
LogP5.17
Rot. Bonds8

About N'-[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide

N'-[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide (PubChem CID 22536977) has the molecular formula C24H19BrN6O3 and a molecular weight of 519.36 g/mol. Its IUPAC name is N'-[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide.

Molecular Properties

Compound NameN'-[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
PubChem CID22536977
Molecular FormulaC24H19BrN6O3
Molecular Weight519.36 g/mol
Exact Mass518.07
IUPAC NameN'-[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
SMILESO=C(NNc1ncnc(Nc2cccc(Br)c2)c1[N+](=O)[O-])C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H19BrN6O3/c25-18-12-7-13-19(14-18)28-22-21(31(33)34)23(27-15-26-22)29-30-24(32)20(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-15,20H,(H,30,32)(H2,26,27,28,29)
InChIKeyXGJCZSLIKWFSQQ-UHFFFAOYSA-N
XLogP5.17
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.36
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'-[6-(3,4-difluoroanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22536999
N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22536976
N'-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22533315
N'-[5-nitro-6-(pyridin-2-ylamino)pyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22531084
N'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22531951
N'-[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536019
6-N-(3-bromophenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479519
6-N-(3-bromophenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 23487609
N'-[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22532307
N'-[6-(3-acetylanilino)-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide
CID 23486160
N'-(6-naphthalen-2-yloxy-5-nitropyrimidin-4-yl)-2,2-diphenylacetohydrazide
CID 23482279
4-N-(3-bromophenyl)-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22533435

Frequently Asked Questions

What is the IUPAC name of N'-[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide?
The IUPAC name of N'-[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide (CID 22536977) is N'-[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide.
What is the SMILES notation for N'-[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide?
The canonical SMILES for N'-[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide is O=C(NNc1ncnc(Nc2cccc(Br)c2)c1[N+](=O)[O-])C(c1ccccc1)c1ccccc1.
What is the InChIKey of N'-[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide?
The InChIKey is XGJCZSLIKWFSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN6O3/c25-18-12-7-13-19(14-18)28-22-21(31(33)34)23(27-15-26-22)29-30-24(32)20(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-15,20H,(H,30,32)(H2,26,27,28,29).
What are the key properties of N'-[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide?
N'-[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide has a molecular weight of 519.36 g/mol, XLogP of 5.17, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide is sourced from PubChem (CID 22536977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).