3-[2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea

C9H14BrN5O2 — CID 136957069

IUPAC3-[2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H14BrN5O2/c1-15(2)9(17)12-4-3-11-7-6(10)8(16)14-5-13-7/h5H,3-4H2,1-2H3,(H,12,17)(H2,11,13,14,16)
InChIKeyYIGLLUWRXLIXJU-UHFFFAOYSA-N
MW304.15 g/mol
LogP0.22
Rot. Bonds4

About 3-[2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea

3-[2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea (PubChem CID 136957069) has the molecular formula C9H14BrN5O2 and a molecular weight of 304.15 g/mol. Its IUPAC name is 3-[2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea
PubChem CID136957069
Molecular FormulaC9H14BrN5O2
Molecular Weight304.15 g/mol
Exact Mass303.03
IUPAC Name3-[2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H14BrN5O2/c1-15(2)9(17)12-4-3-11-7-6(10)8(16)14-5-13-7/h5H,3-4H2,1-2H3,(H,12,17)(H2,11,13,14,16)
InChIKeyYIGLLUWRXLIXJU-UHFFFAOYSA-N
XLogP0.22
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.15
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea (CID 136957069) is 3-[2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCNc1nc[nH]c(=O)c1Br.
What is the InChIKey of 3-[2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea?
The InChIKey is YIGLLUWRXLIXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN5O2/c1-15(2)9(17)12-4-3-11-7-6(10)8(16)14-5-13-7/h5H,3-4H2,1-2H3,(H,12,17)(H2,11,13,14,16).
What are the key properties of 3-[2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea?
3-[2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea has a molecular weight of 304.15 g/mol, XLogP of 0.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 136957069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).