2,4-dichloro-N'-[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]benzohydrazide

C17H14Cl2N6O3S — CID 22536463

IUPAC2,4-dichloro-N'-[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(NCCc2cccs2)c1[N+](=O)[O-])c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H14Cl2N6O3S/c18-10-3-4-12(13(19)8-10)17(26)24-23-16-14(25(27)28)15(21-9-22-16)20-6-5-11-2-1-7-29-11/h1-4,7-9H,5-6H2,(H,24,26)(H2,20,21,22,23)
InChIKeyIFPYLZHBTKHRTD-UHFFFAOYSA-N
MW453.31 g/mol
LogP4.16
Rot. Bonds8

About 2,4-dichloro-N'-[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]benzohydrazide

2,4-dichloro-N'-[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]benzohydrazide (PubChem CID 22536463) has the molecular formula C17H14Cl2N6O3S and a molecular weight of 453.31 g/mol. Its IUPAC name is 2,4-dichloro-N'-[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name2,4-dichloro-N'-[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]benzohydrazide
PubChem CID22536463
Molecular FormulaC17H14Cl2N6O3S
Molecular Weight453.31 g/mol
Exact Mass452.02
IUPAC Name2,4-dichloro-N'-[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(NCCc2cccs2)c1[N+](=O)[O-])c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H14Cl2N6O3S/c18-10-3-4-12(13(19)8-10)17(26)24-23-16-14(25(27)28)15(21-9-22-16)20-6-5-11-2-1-7-29-11/h1-4,7-9H,5-6H2,(H,24,26)(H2,20,21,22,23)
InChIKeyIFPYLZHBTKHRTD-UHFFFAOYSA-N
XLogP4.16
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.31
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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
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
2,4-dichloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536417
2,4-dichloro-N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536438
4-N-(2-fluorophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 22527780
N'-[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 23478056
6-(4-chlorophenyl)sulfanyl-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine
CID 23488645
2,4-dichloro-N'-[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22526397
dimethyl 5-[[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486448

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N'-[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]benzohydrazide?
The IUPAC name of 2,4-dichloro-N'-[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]benzohydrazide (CID 22536463) is 2,4-dichloro-N'-[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 2,4-dichloro-N'-[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 2,4-dichloro-N'-[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]benzohydrazide is O=C(NNc1ncnc(NCCc2cccs2)c1[N+](=O)[O-])c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N'-[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]benzohydrazide?
The InChIKey is IFPYLZHBTKHRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N6O3S/c18-10-3-4-12(13(19)8-10)17(26)24-23-16-14(25(27)28)15(21-9-22-16)20-6-5-11-2-1-7-29-11/h1-4,7-9H,5-6H2,(H,24,26)(H2,20,21,22,23).
What are the key properties of 2,4-dichloro-N'-[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]benzohydrazide?
2,4-dichloro-N'-[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]benzohydrazide has a molecular weight of 453.31 g/mol, XLogP of 4.16, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N'-[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22536463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).