1-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-(4-hydroxy-2-methylpentyl)urea

C13H20BrN3O3 — CID 111926873

IUPAC1-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-(4-hydroxy-2-methylpentyl)urea
SMILESCC(O)CC(C)CNC(=O)Nc1cc(Br)cn(C)c1=O
InChIInChI=1S/C13H20BrN3O3/c1-8(4-9(2)18)6-15-13(20)16-11-5-10(14)7-17(3)12(11)19/h5,7-9,18H,4,6H2,1-3H3,(H2,15,16,20)
InChIKeyCRFTXVVQHHYUSJ-UHFFFAOYSA-N
MW346.23 g/mol
LogP1.68
Rot. Bonds5

About 1-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-(4-hydroxy-2-methylpentyl)urea

1-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-(4-hydroxy-2-methylpentyl)urea (PubChem CID 111926873) has the molecular formula C13H20BrN3O3 and a molecular weight of 346.23 g/mol. Its IUPAC name is 1-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-(4-hydroxy-2-methylpentyl)urea.

Molecular Properties

Compound Name1-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-(4-hydroxy-2-methylpentyl)urea
PubChem CID111926873
Molecular FormulaC13H20BrN3O3
Molecular Weight346.23 g/mol
Exact Mass345.07
IUPAC Name1-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-(4-hydroxy-2-methylpentyl)urea
SMILESCC(O)CC(C)CNC(=O)Nc1cc(Br)cn(C)c1=O
InChIInChI=1S/C13H20BrN3O3/c1-8(4-9(2)18)6-15-13(20)16-11-5-10(14)7-17(3)12(11)19/h5,7-9,18H,4,6H2,1-3H3,(H2,15,16,20)
InChIKeyCRFTXVVQHHYUSJ-UHFFFAOYSA-N
XLogP1.68
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-(3-hydroxypropyl)urea
CID 111926881
1-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-(2-ethyl-2-hydroxybutyl)urea
CID 111926870
1-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111926883
1-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 95974856
1-(4-hydroxy-2-methylpentyl)-3-(3-methylphenyl)urea
CID 111444676
5-[(2,5-dibromophenyl)carbamoylamino]-4-methylpentanoic acid
CID 82688853
1-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-[(2R,4S)-4-hydroxy-2-methylpentyl]urea
CID 97248292
1-(3,5-dimethoxyphenyl)-3-[(2R,4R)-4-hydroxy-2-methylpentyl]urea
CID 95635554
1-(3-chloro-4-fluorophenyl)-3-(4-hydroxy-2-methylpentyl)urea
CID 111452669
1-(2,4-dibromophenyl)-3-[(2S)-2-hydroxypropyl]urea
CID 51944658
N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-methylazetidine-1-carboxamide
CID 100666015
N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)butanamide
CID 154739095

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-(4-hydroxy-2-methylpentyl)urea?
The IUPAC name of 1-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-(4-hydroxy-2-methylpentyl)urea (CID 111926873) is 1-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-(4-hydroxy-2-methylpentyl)urea.
What is the SMILES notation for 1-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-(4-hydroxy-2-methylpentyl)urea?
The canonical SMILES for 1-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-(4-hydroxy-2-methylpentyl)urea is CC(O)CC(C)CNC(=O)Nc1cc(Br)cn(C)c1=O.
What is the InChIKey of 1-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-(4-hydroxy-2-methylpentyl)urea?
The InChIKey is CRFTXVVQHHYUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O3/c1-8(4-9(2)18)6-15-13(20)16-11-5-10(14)7-17(3)12(11)19/h5,7-9,18H,4,6H2,1-3H3,(H2,15,16,20).
What are the key properties of 1-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-(4-hydroxy-2-methylpentyl)urea?
1-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-(4-hydroxy-2-methylpentyl)urea has a molecular weight of 346.23 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-(4-hydroxy-2-methylpentyl)urea is sourced from PubChem (CID 111926873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).