1-[(6-butyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-dimethylurea

C13H21N3O2 — CID 19012412

IUPAC1-[(6-butyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-dimethylurea
SMILESCCCCc1ccc(CN(C)C(=O)NC)c(=O)[nH]1
InChIInChI=1S/C13H21N3O2/c1-4-5-6-11-8-7-10(12(17)15-11)9-16(3)13(18)14-2/h7-8H,4-6,9H2,1-3H3,(H,14,18)(H,15,17)
InChIKeyPBZVKXLKPXFNIP-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.49
Rot. Bonds5

About 1-[(6-butyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-dimethylurea

1-[(6-butyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-dimethylurea (PubChem CID 19012412) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[(6-butyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-[(6-butyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-dimethylurea
PubChem CID19012412
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name1-[(6-butyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-dimethylurea
SMILESCCCCc1ccc(CN(C)C(=O)NC)c(=O)[nH]1
InChIInChI=1S/C13H21N3O2/c1-4-5-6-11-8-7-10(12(17)15-11)9-16(3)13(18)14-2/h7-8H,4-6,9H2,1-3H3,(H,14,18)(H,15,17)
InChIKeyPBZVKXLKPXFNIP-UHFFFAOYSA-N
XLogP1.49
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-butyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-dimethylurea?
The IUPAC name of 1-[(6-butyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-dimethylurea (CID 19012412) is 1-[(6-butyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-dimethylurea.
What is the SMILES notation for 1-[(6-butyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-dimethylurea?
The canonical SMILES for 1-[(6-butyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-dimethylurea is CCCCc1ccc(CN(C)C(=O)NC)c(=O)[nH]1.
What is the InChIKey of 1-[(6-butyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-dimethylurea?
The InChIKey is PBZVKXLKPXFNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-4-5-6-11-8-7-10(12(17)15-11)9-16(3)13(18)14-2/h7-8H,4-6,9H2,1-3H3,(H,14,18)(H,15,17).
What are the key properties of 1-[(6-butyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-dimethylurea?
1-[(6-butyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-dimethylurea has a molecular weight of 251.33 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-butyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-dimethylurea is sourced from PubChem (CID 19012412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).