1-[3-(dimethylamino)propyl]-2-hydroxy-4,5-dimethyl-6-oxo-2,5-dihydropyridine-3-carbonitrile

C13H21N3O2 — CID 90932462

IUPAC1-[3-(dimethylamino)propyl]-2-hydroxy-4,5-dimethyl-6-oxo-2,5-dihydropyridine-3-carbonitrile
SMILESCC1=C(C#N)C(O)N(CCCN(C)C)C(=O)C1C
InChIInChI=1S/C13H21N3O2/c1-9-10(2)12(17)16(7-5-6-15(3)4)13(18)11(9)8-14/h10,13,18H,5-7H2,1-4H3
InChIKeyJZKABKWBPQCZPC-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.57
Rot. Bonds4

About 1-[3-(dimethylamino)propyl]-2-hydroxy-4,5-dimethyl-6-oxo-2,5-dihydropyridine-3-carbonitrile

1-[3-(dimethylamino)propyl]-2-hydroxy-4,5-dimethyl-6-oxo-2,5-dihydropyridine-3-carbonitrile (PubChem CID 90932462) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-2-hydroxy-4,5-dimethyl-6-oxo-2,5-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-2-hydroxy-4,5-dimethyl-6-oxo-2,5-dihydropyridine-3-carbonitrile
PubChem CID90932462
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name1-[3-(dimethylamino)propyl]-2-hydroxy-4,5-dimethyl-6-oxo-2,5-dihydropyridine-3-carbonitrile
SMILESCC1=C(C#N)C(O)N(CCCN(C)C)C(=O)C1C
InChIInChI=1S/C13H21N3O2/c1-9-10(2)12(17)16(7-5-6-15(3)4)13(18)11(9)8-14/h10,13,18H,5-7H2,1-4H3
InChIKeyJZKABKWBPQCZPC-UHFFFAOYSA-N
XLogP0.57
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Butyl-2-hydroxy-4-methyl-6-oxo-2,5-dihydropyridine-5-carbonitrile
CID 24870098
1-Ethyl-5-hydroxy-4-methyl-6-oxo-2,5-dihydropyridine-3-carbonitrile
CID 56991785
1-Hexyl-2-hydroxy-4-methyl-6-oxo-2,5-dihydropyridine-5-carbonitrile
CID 57115823
2-Hydroxy-1,4-dimethyl-6-oxo-2,5-dihydropyridine-5-carbonitrile
CID 57161474
2-Hydroxy-1,4-dimethyl-6-oxo-2,5-dihydropyridine-3-carbonitrile
CID 91416215
1-(3-Hydroxypropyl)-4-methyl-6-oxo-2,5-dihydropyridine-3-carbonitrile
CID 140234146

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-2-hydroxy-4,5-dimethyl-6-oxo-2,5-dihydropyridine-3-carbonitrile?
The IUPAC name of 1-[3-(dimethylamino)propyl]-2-hydroxy-4,5-dimethyl-6-oxo-2,5-dihydropyridine-3-carbonitrile (CID 90932462) is 1-[3-(dimethylamino)propyl]-2-hydroxy-4,5-dimethyl-6-oxo-2,5-dihydropyridine-3-carbonitrile.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-2-hydroxy-4,5-dimethyl-6-oxo-2,5-dihydropyridine-3-carbonitrile?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-2-hydroxy-4,5-dimethyl-6-oxo-2,5-dihydropyridine-3-carbonitrile is CC1=C(C#N)C(O)N(CCCN(C)C)C(=O)C1C.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-2-hydroxy-4,5-dimethyl-6-oxo-2,5-dihydropyridine-3-carbonitrile?
The InChIKey is JZKABKWBPQCZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9-10(2)12(17)16(7-5-6-15(3)4)13(18)11(9)8-14/h10,13,18H,5-7H2,1-4H3.
What are the key properties of 1-[3-(dimethylamino)propyl]-2-hydroxy-4,5-dimethyl-6-oxo-2,5-dihydropyridine-3-carbonitrile?
1-[3-(dimethylamino)propyl]-2-hydroxy-4,5-dimethyl-6-oxo-2,5-dihydropyridine-3-carbonitrile has a molecular weight of 251.33 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-2-hydroxy-4,5-dimethyl-6-oxo-2,5-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 90932462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).