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

C16H16Cl2N6O3 — CID 22536438

IUPAC2,4-dichloro-N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(NC2CCCC2)c1[N+](=O)[O-])c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H16Cl2N6O3/c17-9-5-6-11(12(18)7-9)16(25)23-22-15-13(24(26)27)14(19-8-20-15)21-10-3-1-2-4-10/h5-8,10H,1-4H2,(H,23,25)(H2,19,20,21,22)
InChIKeyGZJQZSBLBJLZHN-UHFFFAOYSA-N
MW411.25 g/mol
LogP3.80
Rot. Bonds6

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

2,4-dichloro-N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 22536438) has the molecular formula C16H16Cl2N6O3 and a molecular weight of 411.25 g/mol. Its IUPAC name is 2,4-dichloro-N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name2,4-dichloro-N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID22536438
Molecular FormulaC16H16Cl2N6O3
Molecular Weight411.25 g/mol
Exact Mass410.07
IUPAC Name2,4-dichloro-N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(NC2CCCC2)c1[N+](=O)[O-])c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H16Cl2N6O3/c17-9-5-6-11(12(18)7-9)16(25)23-22-15-13(24(26)27)14(19-8-20-15)21-10-3-1-2-4-10/h5-8,10H,1-4H2,(H,23,25)(H2,19,20,21,22)
InChIKeyGZJQZSBLBJLZHN-UHFFFAOYSA-N
XLogP3.80
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.25
LogP ≤ 53.80
H-Bond Donors ≤ 53
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

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'-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]benzohydrazide
CID 23481588
4-N-cyclohexyl-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23487762
4-N-cyclohexyl-6-N-(2,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23487733
2,4-dichloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536417
2,4-dichloro-N'-[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22526397
2,4-dichloro-N'-[6-(3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532415
N'-[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 22531329
N'-[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 23487779
dimethyl 5-[[6-[2-(2,4-dichlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486379
N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536055

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of 2,4-dichloro-N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]benzohydrazide (CID 22536438) is 2,4-dichloro-N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 2,4-dichloro-N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 2,4-dichloro-N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]benzohydrazide is O=C(NNc1ncnc(NC2CCCC2)c1[N+](=O)[O-])c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is GZJQZSBLBJLZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N6O3/c17-9-5-6-11(12(18)7-9)16(25)23-22-15-13(24(26)27)14(19-8-20-15)21-10-3-1-2-4-10/h5-8,10H,1-4H2,(H,23,25)(H2,19,20,21,22).
What are the key properties of 2,4-dichloro-N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]benzohydrazide?
2,4-dichloro-N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 411.25 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22536438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).