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

C10H17BrN6O — CID 83117722

IUPAC3-[2-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]ethyl]-1,1-dimethylurea
SMILESCNc1ncc(Br)c(NCCNC(=O)N(C)C)n1
InChIInChI=1S/C10H17BrN6O/c1-12-9-15-6-7(11)8(16-9)13-4-5-14-10(18)17(2)3/h6H,4-5H2,1-3H3,(H,14,18)(H2,12,13,15,16)
InChIKeyWEFBUNVHFQSYLW-UHFFFAOYSA-N
MW317.19 g/mol
LogP0.96
Rot. Bonds5

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

3-[2-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]ethyl]-1,1-dimethylurea (PubChem CID 83117722) has the molecular formula C10H17BrN6O and a molecular weight of 317.19 g/mol. Its IUPAC name is 3-[2-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]ethyl]-1,1-dimethylurea
PubChem CID83117722
Molecular FormulaC10H17BrN6O
Molecular Weight317.19 g/mol
Exact Mass316.06
IUPAC Name3-[2-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]ethyl]-1,1-dimethylurea
SMILESCNc1ncc(Br)c(NCCNC(=O)N(C)C)n1
InChIInChI=1S/C10H17BrN6O/c1-12-9-15-6-7(11)8(16-9)13-4-5-14-10(18)17(2)3/h6H,4-5H2,1-3H3,(H,14,18)(H2,12,13,15,16)
InChIKeyWEFBUNVHFQSYLW-UHFFFAOYSA-N
XLogP0.96
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-2-(methylamino)pyrimidin-4-yl]amino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]ethyl]-1,1-dimethylurea (CID 83117722) is 3-[2-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]ethyl]-1,1-dimethylurea is CNc1ncc(Br)c(NCCNC(=O)N(C)C)n1.
What is the InChIKey of 3-[2-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]ethyl]-1,1-dimethylurea?
The InChIKey is WEFBUNVHFQSYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN6O/c1-12-9-15-6-7(11)8(16-9)13-4-5-14-10(18)17(2)3/h6H,4-5H2,1-3H3,(H,14,18)(H2,12,13,15,16).
What are the key properties of 3-[2-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]ethyl]-1,1-dimethylurea?
3-[2-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]ethyl]-1,1-dimethylurea has a molecular weight of 317.19 g/mol, XLogP of 0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83117722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).