2-(2,4-dichlorophenoxy)-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]acetohydrazide

C16H13Cl2N7O5 — CID 23479032

IUPAC2-(2,4-dichlorophenoxy)-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]acetohydrazide
SMILESCc1cc(Nc2ncnc(NNC(=O)COc3ccc(Cl)cc3Cl)c2[N+](=O)[O-])no1
InChIInChI=1S/C16H13Cl2N7O5/c1-8-4-12(24-30-8)21-15-14(25(27)28)16(20-7-19-15)23-22-13(26)6-29-11-3-2-9(17)5-10(11)18/h2-5,7H,6H2,1H3,(H,22,26)(H2,19,20,21,23,24)
InChIKeyXRCKTMWLLRFMOL-UHFFFAOYSA-N
MW454.23 g/mol
LogP3.25
Rot. Bonds8

About 2-(2,4-dichlorophenoxy)-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]acetohydrazide

2-(2,4-dichlorophenoxy)-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]acetohydrazide (PubChem CID 23479032) has the molecular formula C16H13Cl2N7O5 and a molecular weight of 454.23 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]acetohydrazide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]acetohydrazide
PubChem CID23479032
Molecular FormulaC16H13Cl2N7O5
Molecular Weight454.23 g/mol
Exact Mass453.04
IUPAC Name2-(2,4-dichlorophenoxy)-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]acetohydrazide
SMILESCc1cc(Nc2ncnc(NNC(=O)COc3ccc(Cl)cc3Cl)c2[N+](=O)[O-])no1
InChIInChI=1S/C16H13Cl2N7O5/c1-8-4-12(24-30-8)21-15-14(25(27)28)16(20-7-19-15)23-22-13(26)6-29-11-3-2-9(17)5-10(11)18/h2-5,7H,6H2,1H3,(H,22,26)(H2,19,20,21,23,24)
InChIKeyXRCKTMWLLRFMOL-UHFFFAOYSA-N
XLogP3.25
TPSA157.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.23
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-(2,4-dichlorophenoxy)-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]acetohydrazide
CID 23479509
N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 22532988
N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 23485345
2-(2,4-dichlorophenoxy)-N'-(6-ethoxy-5-nitropyrimidin-4-yl)acetohydrazide
CID 22537163
2-(2,4-dichlorophenoxy)-N'-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]acetohydrazide
CID 22537193
6-N-(5-chloro-2-methoxyphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine
CID 23478881
N'-[6-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22536551
3-chloro-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479018
N'-[6-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
CID 22536623
2-(2,4-dichlorophenoxy)-N'-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)acetohydrazide
CID 23489626
N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 22537169
4-bromo-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479009

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]acetohydrazide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]acetohydrazide (CID 23479032) is 2-(2,4-dichlorophenoxy)-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]acetohydrazide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]acetohydrazide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]acetohydrazide is Cc1cc(Nc2ncnc(NNC(=O)COc3ccc(Cl)cc3Cl)c2[N+](=O)[O-])no1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]acetohydrazide?
The InChIKey is XRCKTMWLLRFMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N7O5/c1-8-4-12(24-30-8)21-15-14(25(27)28)16(20-7-19-15)23-22-13(26)6-29-11-3-2-9(17)5-10(11)18/h2-5,7H,6H2,1H3,(H,22,26)(H2,19,20,21,23,24).
What are the key properties of 2-(2,4-dichlorophenoxy)-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]acetohydrazide?
2-(2,4-dichlorophenoxy)-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]acetohydrazide has a molecular weight of 454.23 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]acetohydrazide is sourced from PubChem (CID 23479032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).