methyl 2-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]benzoate;hydrochloride

C20H19ClN4O3 — CID 141081595

IUPACmethyl 2-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]benzoate;hydrochloride
SMILESCOC(=O)c1ccccc1NC(=O)c1cccnc1NCc1ccncc1.Cl
InChIInChI=1S/C20H18N4O3.ClH/c1-27-20(26)15-5-2-3-7-17(15)24-19(25)16-6-4-10-22-18(16)23-13-14-8-11-21-12-9-14;/h2-12H,13H2,1H3,(H,22,23)(H,24,25);1H
InChIKeySPGRMCAIECXVRJ-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.55
Rot. Bonds6

About methyl 2-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]benzoate;hydrochloride

methyl 2-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]benzoate;hydrochloride (PubChem CID 141081595) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is methyl 2-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]benzoate;hydrochloride
PubChem CID141081595
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC Namemethyl 2-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]benzoate;hydrochloride
SMILESCOC(=O)c1ccccc1NC(=O)c1cccnc1NCc1ccncc1.Cl
InChIInChI=1S/C20H18N4O3.ClH/c1-27-20(26)15-5-2-3-7-17(15)24-19(25)16-6-4-10-22-18(16)23-13-14-8-11-21-12-9-14;/h2-12H,13H2,1H3,(H,22,23)(H,24,25);1H
InChIKeySPGRMCAIECXVRJ-UHFFFAOYSA-N
XLogP3.55
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-naphthalen-1-yl-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 22249311
methyl 2-[[6-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109350231
N-(4-phenoxyphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide;hydrochloride
CID 22249212
2-(benzylamino)-N-(2-bromophenyl)pyridine-3-carboxamide
CID 23632780
N-(2-chloro-3-pyridinyl)-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide
CID 3320057
N-(3-phenoxyphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 20773471
N-(4-methylsulfonylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 22249375
methyl 2-[(2-bromopyridine-3-carbonyl)amino]benzoate
CID 103754028
methyl 2-[(2-chloropyridine-3-carbonyl)amino]benzoate
CID 4051547
methyl 2-methyl-3-(pyridin-4-ylmethylamino)benzoate
CID 43714414
methyl 2-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109303702
N-[3-(fluoromethyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 70907405

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]benzoate;hydrochloride?
The IUPAC name of methyl 2-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]benzoate;hydrochloride (CID 141081595) is methyl 2-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]benzoate;hydrochloride.
What is the SMILES notation for methyl 2-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]benzoate;hydrochloride?
The canonical SMILES for methyl 2-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]benzoate;hydrochloride is COC(=O)c1ccccc1NC(=O)c1cccnc1NCc1ccncc1.Cl.
What is the InChIKey of methyl 2-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]benzoate;hydrochloride?
The InChIKey is SPGRMCAIECXVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3.ClH/c1-27-20(26)15-5-2-3-7-17(15)24-19(25)16-6-4-10-22-18(16)23-13-14-8-11-21-12-9-14;/h2-12H,13H2,1H3,(H,22,23)(H,24,25);1H.
What are the key properties of methyl 2-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]benzoate;hydrochloride?
methyl 2-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]benzoate;hydrochloride has a molecular weight of 398.85 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]benzoate;hydrochloride is sourced from PubChem (CID 141081595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).