3-[2-[(dimethylamino)methyl]-4-pyridinyl]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea

C16H21N5O2 — CID 138025976

IUPAC3-[2-[(dimethylamino)methyl]-4-pyridinyl]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea
SMILESCN(C)Cc1cc(NC(=O)N(C)Cc2cccc(=O)[nH]2)ccn1
InChIInChI=1S/C16H21N5O2/c1-20(2)10-14-9-12(7-8-17-14)19-16(23)21(3)11-13-5-4-6-15(22)18-13/h4-9H,10-11H2,1-3H3,(H,18,22)(H,17,19,23)
InChIKeyHKKZFRDGILHTNN-UHFFFAOYSA-N
MW315.38 g/mol
LogP1.50
Rot. Bonds5

About 3-[2-[(dimethylamino)methyl]-4-pyridinyl]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea

3-[2-[(dimethylamino)methyl]-4-pyridinyl]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea (PubChem CID 138025976) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 3-[2-[(dimethylamino)methyl]-4-pyridinyl]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea.

Molecular Properties

Compound Name3-[2-[(dimethylamino)methyl]-4-pyridinyl]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea
PubChem CID138025976
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name3-[2-[(dimethylamino)methyl]-4-pyridinyl]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea
SMILESCN(C)Cc1cc(NC(=O)N(C)Cc2cccc(=O)[nH]2)ccn1
InChIInChI=1S/C16H21N5O2/c1-20(2)10-14-9-12(7-8-17-14)19-16(23)21(3)11-13-5-4-6-15(22)18-13/h4-9H,10-11H2,1-3H3,(H,18,22)(H,17,19,23)
InChIKeyHKKZFRDGILHTNN-UHFFFAOYSA-N
XLogP1.50
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(dimethylamino)methyl]-4-pyridinyl]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea?
The IUPAC name of 3-[2-[(dimethylamino)methyl]-4-pyridinyl]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea (CID 138025976) is 3-[2-[(dimethylamino)methyl]-4-pyridinyl]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea.
What is the SMILES notation for 3-[2-[(dimethylamino)methyl]-4-pyridinyl]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea?
The canonical SMILES for 3-[2-[(dimethylamino)methyl]-4-pyridinyl]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea is CN(C)Cc1cc(NC(=O)N(C)Cc2cccc(=O)[nH]2)ccn1.
What is the InChIKey of 3-[2-[(dimethylamino)methyl]-4-pyridinyl]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea?
The InChIKey is HKKZFRDGILHTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-20(2)10-14-9-12(7-8-17-14)19-16(23)21(3)11-13-5-4-6-15(22)18-13/h4-9H,10-11H2,1-3H3,(H,18,22)(H,17,19,23).
What are the key properties of 3-[2-[(dimethylamino)methyl]-4-pyridinyl]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea?
3-[2-[(dimethylamino)methyl]-4-pyridinyl]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea has a molecular weight of 315.38 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(dimethylamino)methyl]-4-pyridinyl]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea is sourced from PubChem (CID 138025976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).