methyl 2-amino-5-[(6-chloro-5-cyano-3,4-dimethylpyridine-2-carbonyl)amino]benzenecarboximidate

C17H16ClN5O2 — CID 155482359

IUPACmethyl 2-amino-5-[(6-chloro-5-cyano-3,4-dimethylpyridine-2-carbonyl)amino]benzenecarboximidate
SMILES[H]/N=C(\OC)c1cc(NC(=O)c2nc(Cl)c(C#N)c(C)c2C)ccc1N
InChIInChI=1S/C17H16ClN5O2/c1-8-9(2)14(23-15(18)12(8)7-19)17(24)22-10-4-5-13(20)11(6-10)16(21)25-3/h4-6,21H,20H2,1-3H3,(H,22,24)/b21-16-
InChIKeyBSJOOOROGDGSOL-PGMHBOJBSA-N
MW357.80 g/mol
LogP3.03
Rot. Bonds3

About methyl 2-amino-5-[(6-chloro-5-cyano-3,4-dimethylpyridine-2-carbonyl)amino]benzenecarboximidate

methyl 2-amino-5-[(6-chloro-5-cyano-3,4-dimethylpyridine-2-carbonyl)amino]benzenecarboximidate (PubChem CID 155482359) has the molecular formula C17H16ClN5O2 and a molecular weight of 357.80 g/mol. Its IUPAC name is methyl 2-amino-5-[(6-chloro-5-cyano-3,4-dimethylpyridine-2-carbonyl)amino]benzenecarboximidate.

Molecular Properties

Compound Namemethyl 2-amino-5-[(6-chloro-5-cyano-3,4-dimethylpyridine-2-carbonyl)amino]benzenecarboximidate
PubChem CID155482359
Molecular FormulaC17H16ClN5O2
Molecular Weight357.80 g/mol
Exact Mass357.10
IUPAC Namemethyl 2-amino-5-[(6-chloro-5-cyano-3,4-dimethylpyridine-2-carbonyl)amino]benzenecarboximidate
SMILES[H]/N=C(\OC)c1cc(NC(=O)c2nc(Cl)c(C#N)c(C)c2C)ccc1N
InChIInChI=1S/C17H16ClN5O2/c1-8-9(2)14(23-15(18)12(8)7-19)17(24)22-10-4-5-13(20)11(6-10)16(21)25-3/h4-6,21H,20H2,1-3H3,(H,22,24)/b21-16-
InChIKeyBSJOOOROGDGSOL-PGMHBOJBSA-N
XLogP3.03
TPSA124.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-chloro-5-cyano-N-[3-(2,2-difluoroethanimidoyl)-4-(oxan-2-ylamino)phenyl]-3,4-dimethylpyridine-2-carboxamide
CID 155481957
N-[4-amino-3-[(E)-4,4,4-trifluorobut-2-enimidoyl]phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide
CID 155574887
N-[4-amino-3-[(E)-3-cyclopropylprop-2-enimidoyl]phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide
CID 155481752
N-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide
CID 155482169
N-(4-amino-3-ethanimidoylphenyl)-5-cyano-3-prop-1-en-2-ylpyridine-2-carboxamide
CID 155482411
N-[4-amino-3-(1-methyl-2-oxopyridine-3-carboximidoyl)phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide
CID 155482657
N-[4-amino-3-(6-methylpyridine-2-carboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 155481963
N-[4-amino-3-(oxetane-3-carboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 155482246
6-bromo-5-cyano-N-(3-methoxy-1H-isoindol-5-yl)-3,4-dimethylpyridine-2-carboxamide
CID 167595140
N-[4-amino-3-(1,2-oxazole-4-carboximidoyl)phenyl]-3-chloro-5-cyanopyridine-2-carboxamide
CID 155482677
N-[4-amino-3-(6-methylpyridazine-4-carboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 155482723
N-[4-amino-3-(5-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 155482084

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[(6-chloro-5-cyano-3,4-dimethylpyridine-2-carbonyl)amino]benzenecarboximidate?
The IUPAC name of methyl 2-amino-5-[(6-chloro-5-cyano-3,4-dimethylpyridine-2-carbonyl)amino]benzenecarboximidate (CID 155482359) is methyl 2-amino-5-[(6-chloro-5-cyano-3,4-dimethylpyridine-2-carbonyl)amino]benzenecarboximidate.
What is the SMILES notation for methyl 2-amino-5-[(6-chloro-5-cyano-3,4-dimethylpyridine-2-carbonyl)amino]benzenecarboximidate?
The canonical SMILES for methyl 2-amino-5-[(6-chloro-5-cyano-3,4-dimethylpyridine-2-carbonyl)amino]benzenecarboximidate is [H]/N=C(\OC)c1cc(NC(=O)c2nc(Cl)c(C#N)c(C)c2C)ccc1N.
What is the InChIKey of methyl 2-amino-5-[(6-chloro-5-cyano-3,4-dimethylpyridine-2-carbonyl)amino]benzenecarboximidate?
The InChIKey is BSJOOOROGDGSOL-PGMHBOJBSA-N. The full InChI is InChI=1S/C17H16ClN5O2/c1-8-9(2)14(23-15(18)12(8)7-19)17(24)22-10-4-5-13(20)11(6-10)16(21)25-3/h4-6,21H,20H2,1-3H3,(H,22,24)/b21-16-.
What are the key properties of methyl 2-amino-5-[(6-chloro-5-cyano-3,4-dimethylpyridine-2-carbonyl)amino]benzenecarboximidate?
methyl 2-amino-5-[(6-chloro-5-cyano-3,4-dimethylpyridine-2-carbonyl)amino]benzenecarboximidate has a molecular weight of 357.80 g/mol, XLogP of 3.03, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[(6-chloro-5-cyano-3,4-dimethylpyridine-2-carbonyl)amino]benzenecarboximidate is sourced from PubChem (CID 155482359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).