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

C16H12ClN7O3 — CID 22535060

IUPACN'-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(Nc2cccnc2Cl)c1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H12ClN7O3/c17-13-11(7-4-8-18-13)21-14-12(24(26)27)15(20-9-19-14)22-23-16(25)10-5-2-1-3-6-10/h1-9H,(H,23,25)(H2,19,20,21,22)
InChIKeyVRKJUMMMSNQSLL-UHFFFAOYSA-N
MW385.77 g/mol
LogP2.93
Rot. Bonds6

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

N'-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 22535060) has the molecular formula C16H12ClN7O3 and a molecular weight of 385.77 g/mol. Its IUPAC name is N'-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound NameN'-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID22535060
Molecular FormulaC16H12ClN7O3
Molecular Weight385.77 g/mol
Exact Mass385.07
IUPAC NameN'-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(Nc2cccnc2Cl)c1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H12ClN7O3/c17-13-11(7-4-8-18-13)21-14-12(24(26)27)15(20-9-19-14)22-23-16(25)10-5-2-1-3-6-10/h1-9H,(H,23,25)(H2,19,20,21,22)
InChIKeyVRKJUMMMSNQSLL-UHFFFAOYSA-N
XLogP2.93
TPSA134.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.77
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532046
N'-[6-(2-benzoylhydrazinyl)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 22535003
N'-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22537149
N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22530803
N'-[5-nitro-6-(pyridin-2-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22531059
4-[[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22539093
4-chloro-N'-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22527698
4-N-(2-chloro-3-pyridinyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23487047
N'-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535053
4-methyl-N'-[5-nitro-6-(quinolin-8-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22527264
N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]benzohydrazide
CID 23486568
4-methyl-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22535108

Frequently Asked Questions

What is the IUPAC name of N'-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of N'-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide (CID 22535060) is N'-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for N'-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for N'-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide is O=C(NNc1ncnc(Nc2cccnc2Cl)c1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of N'-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is VRKJUMMMSNQSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN7O3/c17-13-11(7-4-8-18-13)21-14-12(24(26)27)15(20-9-19-14)22-23-16(25)10-5-2-1-3-6-10/h1-9H,(H,23,25)(H2,19,20,21,22).
What are the key properties of N'-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide?
N'-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 385.77 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22535060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).