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

C19H16ClN5O4 — CID 22536228

IUPAC3-chloro-N'-[6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCc1ccc(Oc2ncnc(NNC(=O)c3cccc(Cl)c3)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C19H16ClN5O4/c1-11-6-7-15(8-12(11)2)29-19-16(25(27)28)17(21-10-22-19)23-24-18(26)13-4-3-5-14(20)9-13/h3-10H,1-2H3,(H,24,26)(H,21,22,23)
InChIKeySHJYCAZKZYBEDN-UHFFFAOYSA-N
MW413.82 g/mol
LogP4.20
Rot. Bonds6

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

3-chloro-N'-[6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 22536228) has the molecular formula C19H16ClN5O4 and a molecular weight of 413.82 g/mol. Its IUPAC name is 3-chloro-N'-[6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name3-chloro-N'-[6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID22536228
Molecular FormulaC19H16ClN5O4
Molecular Weight413.82 g/mol
Exact Mass413.09
IUPAC Name3-chloro-N'-[6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCc1ccc(Oc2ncnc(NNC(=O)c3cccc(Cl)c3)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C19H16ClN5O4/c1-11-6-7-15(8-12(11)2)29-19-16(25(27)28)17(21-10-22-19)23-24-18(26)13-4-3-5-14(20)9-13/h3-10H,1-2H3,(H,24,26)(H,21,22,23)
InChIKeySHJYCAZKZYBEDN-UHFFFAOYSA-N
XLogP4.20
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.82
LogP ≤ 54.20
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'}

Analyze 3-chloro-N'-[6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479018
N'-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22536493
N'-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479243
N-(2,4-dichlorophenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 22534200
3-chloro-N'-[6-(5-chloro-2-methoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23484692
methyl 4-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483374
N'-[6-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22535440
N'-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide
CID 22535422
3-chloro-N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533195
3-chloro-N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23494514
6-(3,4-dimethylphenoxy)-N-(6-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 23480966
3-chloro-N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22526838

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-[6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of 3-chloro-N'-[6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide (CID 22536228) is 3-chloro-N'-[6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 3-chloro-N'-[6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 3-chloro-N'-[6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide is Cc1ccc(Oc2ncnc(NNC(=O)c3cccc(Cl)c3)c2[N+](=O)[O-])cc1C.
What is the InChIKey of 3-chloro-N'-[6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is SHJYCAZKZYBEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O4/c1-11-6-7-15(8-12(11)2)29-19-16(25(27)28)17(21-10-22-19)23-24-18(26)13-4-3-5-14(20)9-13/h3-10H,1-2H3,(H,24,26)(H,21,22,23).
What are the key properties of 3-chloro-N'-[6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide?
3-chloro-N'-[6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 413.82 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-[6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22536228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).