6-chloro-4-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]pyridine-2-carboxamide

C23H25ClN4O2 — CID 175100131

IUPAC6-chloro-4-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]pyridine-2-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN(C)C)cc3)cc(Cl)n2)c(=O)[nH]1
InChIInChI=1S/C23H25ClN4O2/c1-14-9-15(2)26-22(29)19(14)12-25-23(30)20-10-18(11-21(24)27-20)17-7-5-16(6-8-17)13-28(3)4/h5-11H,12-13H2,1-4H3,(H,25,30)(H,26,29)
InChIKeyDTZOIPZINKOXOS-UHFFFAOYSA-N
MW424.93 g/mol
LogP3.70
Rot. Bonds6

About 6-chloro-4-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]pyridine-2-carboxamide

6-chloro-4-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]pyridine-2-carboxamide (PubChem CID 175100131) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is 6-chloro-4-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-4-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]pyridine-2-carboxamide
PubChem CID175100131
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC Name6-chloro-4-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]pyridine-2-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN(C)C)cc3)cc(Cl)n2)c(=O)[nH]1
InChIInChI=1S/C23H25ClN4O2/c1-14-9-15(2)26-22(29)19(14)12-25-23(30)20-10-18(11-21(24)27-20)17-7-5-16(6-8-17)13-28(3)4/h5-11H,12-13H2,1-4H3,(H,25,30)(H,26,29)
InChIKeyDTZOIPZINKOXOS-UHFFFAOYSA-N
XLogP3.70
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]pyridine-2-carboxamide?
The IUPAC name of 6-chloro-4-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]pyridine-2-carboxamide (CID 175100131) is 6-chloro-4-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-chloro-4-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]pyridine-2-carboxamide?
The canonical SMILES for 6-chloro-4-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]pyridine-2-carboxamide is Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN(C)C)cc3)cc(Cl)n2)c(=O)[nH]1.
What is the InChIKey of 6-chloro-4-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]pyridine-2-carboxamide?
The InChIKey is DTZOIPZINKOXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2/c1-14-9-15(2)26-22(29)19(14)12-25-23(30)20-10-18(11-21(24)27-20)17-7-5-16(6-8-17)13-28(3)4/h5-11H,12-13H2,1-4H3,(H,25,30)(H,26,29).
What are the key properties of 6-chloro-4-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]pyridine-2-carboxamide?
6-chloro-4-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]pyridine-2-carboxamide has a molecular weight of 424.93 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 175100131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).