4-chloro-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide

C23H17ClN6O4 — CID 22535410

IUPAC4-chloro-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(Nc2ccc(Oc3ccccc3)cc2)c1[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C23H17ClN6O4/c24-16-8-6-15(7-9-16)23(31)29-28-22-20(30(32)33)21(25-14-26-22)27-17-10-12-19(13-11-17)34-18-4-2-1-3-5-18/h1-14H,(H,29,31)(H2,25,26,27,28)
InChIKeyJCHRTLTWEQCTNA-UHFFFAOYSA-N
MW476.88 g/mol
LogP5.33
Rot. Bonds8

About 4-chloro-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide

4-chloro-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide (PubChem CID 22535410) has the molecular formula C23H17ClN6O4 and a molecular weight of 476.88 g/mol. Its IUPAC name is 4-chloro-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name4-chloro-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide
PubChem CID22535410
Molecular FormulaC23H17ClN6O4
Molecular Weight476.88 g/mol
Exact Mass476.10
IUPAC Name4-chloro-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(Nc2ccc(Oc3ccccc3)cc2)c1[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C23H17ClN6O4/c24-16-8-6-15(7-9-16)23(31)29-28-22-20(30(32)33)21(25-14-26-22)27-17-10-12-19(13-11-17)34-18-4-2-1-3-5-18/h1-14H,(H,29,31)(H2,25,26,27,28)
InChIKeyJCHRTLTWEQCTNA-UHFFFAOYSA-N
XLogP5.33
TPSA131.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.88
LogP ≤ 55.33
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

4-bromo-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide
CID 22535497
4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532964
5-nitro-4-N,6-N-bis(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 22538995
N'-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22535357
5-nitro-4-N-(4-phenoxyphenyl)-6-N-phenylpyrimidine-4,6-diamine
CID 22531876
N'-[6-(4-acetylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533609
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
6-chloro-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine
CID 23477421
N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]benzohydrazide
CID 23486568
4-chloro-N'-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22527698
N'-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide
CID 22535422

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide?
The IUPAC name of 4-chloro-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide (CID 22535410) is 4-chloro-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 4-chloro-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 4-chloro-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide is O=C(NNc1ncnc(Nc2ccc(Oc3ccccc3)cc2)c1[N+](=O)[O-])c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide?
The InChIKey is JCHRTLTWEQCTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN6O4/c24-16-8-6-15(7-9-16)23(31)29-28-22-20(30(32)33)21(25-14-26-22)27-17-10-12-19(13-11-17)34-18-4-2-1-3-5-18/h1-14H,(H,29,31)(H2,25,26,27,28).
What are the key properties of 4-chloro-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide?
4-chloro-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide has a molecular weight of 476.88 g/mol, XLogP of 5.33, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22535410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).