N'-[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide

C19H17ClN6O4 — CID 22537139

IUPACN'-[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
SMILESO=C(COc1ccccc1)NNc1ncnc(NCc2ccccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C19H17ClN6O4/c20-15-9-5-4-6-13(15)10-21-18-17(26(28)29)19(23-12-22-18)25-24-16(27)11-30-14-7-2-1-3-8-14/h1-9,12H,10-11H2,(H,24,27)(H2,21,22,23,25)
InChIKeyRYEPLVKDRGNMQN-UHFFFAOYSA-N
MW428.84 g/mol
LogP3.17
Rot. Bonds9

About N'-[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide

N'-[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide (PubChem CID 22537139) has the molecular formula C19H17ClN6O4 and a molecular weight of 428.84 g/mol. Its IUPAC name is N'-[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide.

Molecular Properties

Compound NameN'-[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
PubChem CID22537139
Molecular FormulaC19H17ClN6O4
Molecular Weight428.84 g/mol
Exact Mass428.10
IUPAC NameN'-[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
SMILESO=C(COc1ccccc1)NNc1ncnc(NCc2ccccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C19H17ClN6O4/c20-15-9-5-4-6-13(15)10-21-18-17(26(28)29)19(23-12-22-18)25-24-16(27)11-30-14-7-2-1-3-8-14/h1-9,12H,10-11H2,(H,24,27)(H2,21,22,23,25)
InChIKeyRYEPLVKDRGNMQN-UHFFFAOYSA-N
XLogP3.17
TPSA131.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.84
LogP ≤ 53.17
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

4-N,6-N-bis[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22538950
N'-[5-nitro-6-(propylamino)pyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 23487398
N'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 23482730
N'-[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 22536805
N'-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22527721
N'-[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 23487598
N'-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22537149
N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 23485344
4-nitro-N'-[5-nitro-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535699
N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 23486595
4-methyl-N'-[5-nitro-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535099
4-N-(4-chlorophenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22533029

Frequently Asked Questions

What is the IUPAC name of N'-[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide?
The IUPAC name of N'-[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide (CID 22537139) is N'-[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide.
What is the SMILES notation for N'-[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide?
The canonical SMILES for N'-[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide is O=C(COc1ccccc1)NNc1ncnc(NCc2ccccc2Cl)c1[N+](=O)[O-].
What is the InChIKey of N'-[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide?
The InChIKey is RYEPLVKDRGNMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O4/c20-15-9-5-4-6-13(15)10-21-18-17(26(28)29)19(23-12-22-18)25-24-16(27)11-30-14-7-2-1-3-8-14/h1-9,12H,10-11H2,(H,24,27)(H2,21,22,23,25).
What are the key properties of N'-[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide?
N'-[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide has a molecular weight of 428.84 g/mol, XLogP of 3.17, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide is sourced from PubChem (CID 22537139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).