2,4-dichloro-N'-[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide

C16H18Cl2N8O3 — CID 22526397

IUPAC2,4-dichloro-N'-[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCN1CCN(Nc2ncnc(NNC(=O)c3ccc(Cl)cc3Cl)c2[N+](=O)[O-])CC1
InChIInChI=1S/C16H18Cl2N8O3/c1-24-4-6-25(7-5-24)23-15-13(26(28)29)14(19-9-20-15)21-22-16(27)11-3-2-10(17)8-12(11)18/h2-3,8-9H,4-7H2,1H3,(H,22,27)(H2,19,20,21,23)
InChIKeyARWUYYWZNMDZGI-UHFFFAOYSA-N
MW441.28 g/mol
LogP2.02
Rot. Bonds6

About 2,4-dichloro-N'-[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide

2,4-dichloro-N'-[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 22526397) has the molecular formula C16H18Cl2N8O3 and a molecular weight of 441.28 g/mol. Its IUPAC name is 2,4-dichloro-N'-[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name2,4-dichloro-N'-[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID22526397
Molecular FormulaC16H18Cl2N8O3
Molecular Weight441.28 g/mol
Exact Mass440.09
IUPAC Name2,4-dichloro-N'-[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCN1CCN(Nc2ncnc(NNC(=O)c3ccc(Cl)cc3Cl)c2[N+](=O)[O-])CC1
InChIInChI=1S/C16H18Cl2N8O3/c1-24-4-6-25(7-5-24)23-15-13(26(28)29)14(19-9-20-15)21-22-16(27)11-3-2-10(17)8-12(11)18/h2-3,8-9H,4-7H2,1H3,(H,22,27)(H2,19,20,21,23)
InChIKeyARWUYYWZNMDZGI-UHFFFAOYSA-N
XLogP2.02
TPSA128.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.28
LogP ≤ 52.02
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

6-N-(2,5-dichlorophenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 22526342
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
N'-[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22526399
2,4-dichloro-N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536438
2,4-dichloro-N'-[6-(3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532415
2,4-dichloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536417
dimethyl 5-[[6-[2-(2,4-dichlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486379
N'-[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 22531329
2,4-dichloro-N'-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]benzohydrazide
CID 23481588
2,4-dichloro-N'-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)benzohydrazide
CID 22536464
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 2,4-dichloro-N'-[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of 2,4-dichloro-N'-[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide (CID 22526397) is 2,4-dichloro-N'-[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 2,4-dichloro-N'-[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 2,4-dichloro-N'-[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide is CN1CCN(Nc2ncnc(NNC(=O)c3ccc(Cl)cc3Cl)c2[N+](=O)[O-])CC1.
What is the InChIKey of 2,4-dichloro-N'-[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is ARWUYYWZNMDZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N8O3/c1-24-4-6-25(7-5-24)23-15-13(26(28)29)14(19-9-20-15)21-22-16(27)11-3-2-10(17)8-12(11)18/h2-3,8-9H,4-7H2,1H3,(H,22,27)(H2,19,20,21,23).
What are the key properties of 2,4-dichloro-N'-[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide?
2,4-dichloro-N'-[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 441.28 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N'-[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22526397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).