4-chloro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzohydrazide

C16H13ClN6O — CID 173130052

IUPAC4-chloro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzohydrazide
SMILESNNC(=O)c1ccc(Cl)c(Nc2nccc(-c3cccnc3)n2)c1
InChIInChI=1S/C16H13ClN6O/c17-12-4-3-10(15(24)23-18)8-14(12)22-16-20-7-5-13(21-16)11-2-1-6-19-9-11/h1-9H,18H2,(H,23,24)(H,20,21,22)
InChIKeyBJXUOMVBOKEXQG-UHFFFAOYSA-N
MW340.77 g/mol
LogP2.54
Rot. Bonds4

About 4-chloro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzohydrazide

4-chloro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzohydrazide (PubChem CID 173130052) has the molecular formula C16H13ClN6O and a molecular weight of 340.77 g/mol. Its IUPAC name is 4-chloro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzohydrazide.

Molecular Properties

Compound Name4-chloro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzohydrazide
PubChem CID173130052
Molecular FormulaC16H13ClN6O
Molecular Weight340.77 g/mol
Exact Mass340.08
IUPAC Name4-chloro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzohydrazide
SMILESNNC(=O)c1ccc(Cl)c(Nc2nccc(-c3cccnc3)n2)c1
InChIInChI=1S/C16H13ClN6O/c17-12-4-3-10(15(24)23-18)8-14(12)22-16-20-7-5-13(21-16)11-2-1-6-19-9-11/h1-9H,18H2,(H,23,24)(H,20,21,22)
InChIKeyBJXUOMVBOKEXQG-UHFFFAOYSA-N
XLogP2.54
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzohydrazide;4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzohydrazide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzohydrazide;4-methyl-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]benzohydrazide
CID 173130054
N-(4-chlorophenyl)-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 11281472
N-benzhydryl-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 67214313
N-(2-ethoxyethyl)-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 67214311
N-(3-chlorophenyl)-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 71602992
tert-butyl N-[2-[[4-[[4-chloro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methylcarbamoyl]benzoyl]amino]phenyl]carbamate
CID 68907109
4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid
CID 69019170
2-methyl-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]butan-1-one
CID 90891668
4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 11361652
4-methyl-N-[3-(2-methylanilino)propyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 67214275
N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]naphthalene-2-carboxamide
CID 11625869
3-chloro-4-[(4-phenylpyrimidin-2-yl)amino]benzamide
CID 59588162

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzohydrazide?
The IUPAC name of 4-chloro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzohydrazide (CID 173130052) is 4-chloro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzohydrazide.
What is the SMILES notation for 4-chloro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzohydrazide?
The canonical SMILES for 4-chloro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzohydrazide is NNC(=O)c1ccc(Cl)c(Nc2nccc(-c3cccnc3)n2)c1.
What is the InChIKey of 4-chloro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzohydrazide?
The InChIKey is BJXUOMVBOKEXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN6O/c17-12-4-3-10(15(24)23-18)8-14(12)22-16-20-7-5-13(21-16)11-2-1-6-19-9-11/h1-9H,18H2,(H,23,24)(H,20,21,22).
What are the key properties of 4-chloro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzohydrazide?
4-chloro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzohydrazide has a molecular weight of 340.77 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzohydrazide is sourced from PubChem (CID 173130052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).