4-chloro-N'-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]benzohydrazide

C21H21ClN6O5 — CID 23480194

IUPAC4-chloro-N'-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCOc1ccc(CCNc2ncnc(NNC(=O)c3ccc(Cl)cc3)c2[N+](=O)[O-])cc1OC
InChIInChI=1S/C21H21ClN6O5/c1-32-16-8-3-13(11-17(16)33-2)9-10-23-19-18(28(30)31)20(25-12-24-19)26-27-21(29)14-4-6-15(22)7-5-14/h3-8,11-12H,9-10H2,1-2H3,(H,27,29)(H2,23,24,25,26)
InChIKeySNNQMSWXFJHBIY-UHFFFAOYSA-N
MW472.89 g/mol
LogP3.47
Rot. Bonds10

About 4-chloro-N'-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]benzohydrazide

4-chloro-N'-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 23480194) has the molecular formula C21H21ClN6O5 and a molecular weight of 472.89 g/mol. Its IUPAC name is 4-chloro-N'-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name4-chloro-N'-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID23480194
Molecular FormulaC21H21ClN6O5
Molecular Weight472.89 g/mol
Exact Mass472.13
IUPAC Name4-chloro-N'-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCOc1ccc(CCNc2ncnc(NNC(=O)c3ccc(Cl)cc3)c2[N+](=O)[O-])cc1OC
InChIInChI=1S/C21H21ClN6O5/c1-32-16-8-3-13(11-17(16)33-2)9-10-23-19-18(28(30)31)20(25-12-24-19)26-27-21(29)14-4-6-15(22)7-5-14/h3-8,11-12H,9-10H2,1-2H3,(H,27,29)(H2,23,24,25,26)
InChIKeySNNQMSWXFJHBIY-UHFFFAOYSA-N
XLogP3.47
TPSA140.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.89
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
CID 23480210
methyl 4-[[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 23480177
4-chloro-N'-[6-[(4-methoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23494665
N'-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22535357
N'-[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-4-fluorobenzohydrazide
CID 22541708
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480164
4-N-(2,3-dichlorophenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 23480153
2-methoxy-N'-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]benzohydrazide
CID 23489984
4-N-(2,4-dimethoxyphenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 23480122
N'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide
CID 23478768
N'-[6-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22534909
4-methoxy-N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22526549

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of 4-chloro-N'-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]benzohydrazide (CID 23480194) is 4-chloro-N'-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 4-chloro-N'-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 4-chloro-N'-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]benzohydrazide is COc1ccc(CCNc2ncnc(NNC(=O)c3ccc(Cl)cc3)c2[N+](=O)[O-])cc1OC.
What is the InChIKey of 4-chloro-N'-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is SNNQMSWXFJHBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O5/c1-32-16-8-3-13(11-17(16)33-2)9-10-23-19-18(28(30)31)20(25-12-24-19)26-27-21(29)14-4-6-15(22)7-5-14/h3-8,11-12H,9-10H2,1-2H3,(H,27,29)(H2,23,24,25,26).
What are the key properties of 4-chloro-N'-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]benzohydrazide?
4-chloro-N'-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 472.89 g/mol, XLogP of 3.47, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 23480194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).