N'-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide

C17H14ClN7O4 — CID 22537149

IUPACN'-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
SMILESO=C(COc1ccccc1)NNc1ncnc(Nc2cccnc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C17H14ClN7O4/c18-15-12(7-4-8-19-15)22-16-14(25(27)28)17(21-10-20-16)24-23-13(26)9-29-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,23,26)(H2,20,21,22,24)
InChIKeyFDDJVSUNKGZVFI-UHFFFAOYSA-N
MW415.80 g/mol
LogP2.70
Rot. Bonds8

About N'-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide

N'-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide (PubChem CID 22537149) has the molecular formula C17H14ClN7O4 and a molecular weight of 415.80 g/mol. Its IUPAC name is N'-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide.

Molecular Properties

Compound NameN'-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
PubChem CID22537149
Molecular FormulaC17H14ClN7O4
Molecular Weight415.80 g/mol
Exact Mass415.08
IUPAC NameN'-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
SMILESO=C(COc1ccccc1)NNc1ncnc(Nc2cccnc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C17H14ClN7O4/c18-15-12(7-4-8-19-15)22-16-14(25(27)28)17(21-10-20-16)24-23-13(26)9-29-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,23,26)(H2,20,21,22,24)
InChIKeyFDDJVSUNKGZVFI-UHFFFAOYSA-N
XLogP2.70
TPSA144.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.80
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22527721
N'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 23482730
N'-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535060
N'-[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22532309
N-(2-chloro-3-pyridinyl)-5-nitro-6-phenoxypyrimidin-4-amine
CID 22537398
N'-[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 23487598
N'-[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22537139
N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 23486595
N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 23485344
N'-[5-nitro-6-(propylamino)pyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 23487398
N'-(5-nitro-6-pyridin-3-yloxypyrimidin-4-yl)-2-phenoxyacetohydrazide
CID 22537114
4-nitro-N'-[5-nitro-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535699

Frequently Asked Questions

What is the IUPAC name of N'-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide?
The IUPAC name of N'-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide (CID 22537149) is N'-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide.
What is the SMILES notation for N'-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide?
The canonical SMILES for N'-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide is O=C(COc1ccccc1)NNc1ncnc(Nc2cccnc2Cl)c1[N+](=O)[O-].
What is the InChIKey of N'-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide?
The InChIKey is FDDJVSUNKGZVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN7O4/c18-15-12(7-4-8-19-15)22-16-14(25(27)28)17(21-10-20-16)24-23-13(26)9-29-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,23,26)(H2,20,21,22,24).
What are the key properties of N'-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide?
N'-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide has a molecular weight of 415.80 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide is sourced from PubChem (CID 22537149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).