3-chloro-N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]benzohydrazide

C25H21ClN6O3 — CID 23488377

IUPAC3-chloro-N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(N(Cc2ccccc2)Cc2ccccc2)c1[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C25H21ClN6O3/c26-21-13-7-12-20(14-21)25(33)30-29-23-22(32(34)35)24(28-17-27-23)31(15-18-8-3-1-4-9-18)16-19-10-5-2-6-11-19/h1-14,17H,15-16H2,(H,30,33)(H,27,28,29)
InChIKeyLDQIUJMJCDIMBU-UHFFFAOYSA-N
MW488.94 g/mol
LogP5.00
Rot. Bonds9

About 3-chloro-N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]benzohydrazide

3-chloro-N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 23488377) has the molecular formula C25H21ClN6O3 and a molecular weight of 488.94 g/mol. Its IUPAC name is 3-chloro-N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name3-chloro-N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID23488377
Molecular FormulaC25H21ClN6O3
Molecular Weight488.94 g/mol
Exact Mass488.14
IUPAC Name3-chloro-N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(N(Cc2ccccc2)Cc2ccccc2)c1[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C25H21ClN6O3/c26-21-13-7-12-20(14-21)25(33)30-29-23-22(32(34)35)24(28-17-27-23)31(15-18-8-3-1-4-9-18)16-19-10-5-2-6-11-19/h1-14,17H,15-16H2,(H,30,33)(H,27,28,29)
InChIKeyLDQIUJMJCDIMBU-UHFFFAOYSA-N
XLogP5.00
TPSA113.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.94
LogP ≤ 55.00
H-Bond Donors ≤ 52
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-(dibenzylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 23488375
N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22536200
N'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 23493359
4-N,4-N-dibenzyl-6-N-(3-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23488339
N'-[6-(diethylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23488754
3-chloro-N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23477809
N'-[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 23478056
3-chloro-N'-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzohydrazide
CID 22534036
3-chloro-N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536208
N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 23488376
N'-[6-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22535440
3-chloro-N'-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]benzohydrazide
CID 22528270

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of 3-chloro-N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]benzohydrazide (CID 23488377) is 3-chloro-N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 3-chloro-N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 3-chloro-N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]benzohydrazide is O=C(NNc1ncnc(N(Cc2ccccc2)Cc2ccccc2)c1[N+](=O)[O-])c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is LDQIUJMJCDIMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6O3/c26-21-13-7-12-20(14-21)25(33)30-29-23-22(32(34)35)24(28-17-27-23)31(15-18-8-3-1-4-9-18)16-19-10-5-2-6-11-19/h1-14,17H,15-16H2,(H,30,33)(H,27,28,29).
What are the key properties of 3-chloro-N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]benzohydrazide?
3-chloro-N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 488.94 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 23488377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).