N'-[6-(3-acetylanilino)-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide

C19H15BrN6O4 — CID 23486160

IUPACN'-[6-(3-acetylanilino)-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide
SMILESCC(=O)c1cccc(Nc2ncnc(NNC(=O)c3ccc(Br)cc3)c2[N+](=O)[O-])c1
InChIInChI=1S/C19H15BrN6O4/c1-11(27)13-3-2-4-15(9-13)23-17-16(26(29)30)18(22-10-21-17)24-25-19(28)12-5-7-14(20)8-6-12/h2-10H,1H3,(H,25,28)(H2,21,22,23,24)
InChIKeyIVWPWWGQKQSCPP-UHFFFAOYSA-N
MW471.27 g/mol
LogP3.85
Rot. Bonds7

About N'-[6-(3-acetylanilino)-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide

N'-[6-(3-acetylanilino)-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide (PubChem CID 23486160) has the molecular formula C19H15BrN6O4 and a molecular weight of 471.27 g/mol. Its IUPAC name is N'-[6-(3-acetylanilino)-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide.

Molecular Properties

Compound NameN'-[6-(3-acetylanilino)-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide
PubChem CID23486160
Molecular FormulaC19H15BrN6O4
Molecular Weight471.27 g/mol
Exact Mass470.03
IUPAC NameN'-[6-(3-acetylanilino)-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide
SMILESCC(=O)c1cccc(Nc2ncnc(NNC(=O)c3ccc(Br)cc3)c2[N+](=O)[O-])c1
InChIInChI=1S/C19H15BrN6O4/c1-11(27)13-3-2-4-15(9-13)23-17-16(26(29)30)18(22-10-21-17)24-25-19(28)12-5-7-14(20)8-6-12/h2-10H,1H3,(H,25,28)(H2,21,22,23,24)
InChIKeyIVWPWWGQKQSCPP-UHFFFAOYSA-N
XLogP3.85
TPSA139.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.27
LogP ≤ 53.85
H-Bond Donors ≤ 53
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'-[6-(4-acetylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533609
N'-[6-(3-methylanilino)-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22532417
1-[3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486043
N'-[6-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22535440
N'-[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22533079
N'-[6-(4-acetylanilino)-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22533628
1-[3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486044
4-bromo-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide
CID 22535497
N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzohydrazide
CID 22531806
4-chloro-N'-[5-nitro-6-(3-nitroanilino)pyrimidin-4-yl]benzohydrazide
CID 22532745
1-[3-[[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 23486041
4-bromo-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479009

Frequently Asked Questions

What is the IUPAC name of N'-[6-(3-acetylanilino)-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide?
The IUPAC name of N'-[6-(3-acetylanilino)-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide (CID 23486160) is N'-[6-(3-acetylanilino)-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide.
What is the SMILES notation for N'-[6-(3-acetylanilino)-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide?
The canonical SMILES for N'-[6-(3-acetylanilino)-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide is CC(=O)c1cccc(Nc2ncnc(NNC(=O)c3ccc(Br)cc3)c2[N+](=O)[O-])c1.
What is the InChIKey of N'-[6-(3-acetylanilino)-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide?
The InChIKey is IVWPWWGQKQSCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN6O4/c1-11(27)13-3-2-4-15(9-13)23-17-16(26(29)30)18(22-10-21-17)24-25-19(28)12-5-7-14(20)8-6-12/h2-10H,1H3,(H,25,28)(H2,21,22,23,24).
What are the key properties of N'-[6-(3-acetylanilino)-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide?
N'-[6-(3-acetylanilino)-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide has a molecular weight of 471.27 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(3-acetylanilino)-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide is sourced from PubChem (CID 23486160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).