N'-[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide

C19H16Cl2N6O3 — CID 23478056

IUPACN'-[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide
SMILESCN(Cc1ccccc1)c1ncnc(NNC(=O)c2ccc(Cl)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C19H16Cl2N6O3/c1-26(10-12-5-3-2-4-6-12)18-16(27(29)30)17(22-11-23-18)24-25-19(28)14-8-7-13(20)9-15(14)21/h2-9,11H,10H2,1H3,(H,25,28)(H,22,23,24)
InChIKeyIMPQRAOEBVQBHN-UHFFFAOYSA-N
MW447.28 g/mol
LogP4.08
Rot. Bonds7

About N'-[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide

N'-[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide (PubChem CID 23478056) has the molecular formula C19H16Cl2N6O3 and a molecular weight of 447.28 g/mol. Its IUPAC name is N'-[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide.

Molecular Properties

Compound NameN'-[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide
PubChem CID23478056
Molecular FormulaC19H16Cl2N6O3
Molecular Weight447.28 g/mol
Exact Mass446.07
IUPAC NameN'-[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide
SMILESCN(Cc1ccccc1)c1ncnc(NNC(=O)c2ccc(Cl)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C19H16Cl2N6O3/c1-26(10-12-5-3-2-4-6-12)18-16(27(29)30)17(22-11-23-18)24-25-19(28)14-8-7-13(20)9-15(14)21/h2-9,11H,10H2,1H3,(H,25,28)(H,22,23,24)
InChIKeyIMPQRAOEBVQBHN-UHFFFAOYSA-N
XLogP4.08
TPSA113.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.28
LogP ≤ 54.08
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'-[5-amino-6-[benzyl(methyl)amino]pyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 22539627
4-N-benzyl-6-N-(2,5-dichlorophenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23478001
N'-[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 23478055
3-chloro-N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23488377
2,4-dichloro-N'-(6-hydrazinyl-5-nitropyrimidin-4-yl)benzohydrazide
CID 22534722
N'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 23478781
2,4-dichloro-N'-[6-(3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532415
2,4-dichloro-N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536438
2,4-dichloro-N'-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)benzohydrazide
CID 23479972
N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 23488376
2,4-dichloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536417
2,4-dichloro-N'-[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]benzohydrazide
CID 22536463

Frequently Asked Questions

What is the IUPAC name of N'-[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide?
The IUPAC name of N'-[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide (CID 23478056) is N'-[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide.
What is the SMILES notation for N'-[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide?
The canonical SMILES for N'-[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide is CN(Cc1ccccc1)c1ncnc(NNC(=O)c2ccc(Cl)cc2Cl)c1[N+](=O)[O-].
What is the InChIKey of N'-[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide?
The InChIKey is IMPQRAOEBVQBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N6O3/c1-26(10-12-5-3-2-4-6-12)18-16(27(29)30)17(22-11-23-18)24-25-19(28)14-8-7-13(20)9-15(14)21/h2-9,11H,10H2,1H3,(H,25,28)(H,22,23,24).
What are the key properties of N'-[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide?
N'-[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide has a molecular weight of 447.28 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide is sourced from PubChem (CID 23478056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).