3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylpropanamide

C9H13BrN4O2 — CID 136956196

IUPAC3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H13BrN4O2/c1-14(2)6(15)3-4-11-8-7(10)9(16)13-5-12-8/h5H,3-4H2,1-2H3,(H2,11,12,13,16)
InChIKeyGDVBXRNEASKKKN-UHFFFAOYSA-N
MW289.13 g/mol
LogP0.42
Rot. Bonds4

About 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylpropanamide

3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylpropanamide (PubChem CID 136956196) has the molecular formula C9H13BrN4O2 and a molecular weight of 289.13 g/mol. Its IUPAC name is 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylpropanamide
PubChem CID136956196
Molecular FormulaC9H13BrN4O2
Molecular Weight289.13 g/mol
Exact Mass288.02
IUPAC Name3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H13BrN4O2/c1-14(2)6(15)3-4-11-8-7(10)9(16)13-5-12-8/h5H,3-4H2,1-2H3,(H2,11,12,13,16)
InChIKeyGDVBXRNEASKKKN-UHFFFAOYSA-N
XLogP0.42
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylpropanamide?
The IUPAC name of 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylpropanamide (CID 136956196) is 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylpropanamide is CN(C)C(=O)CCNc1nc[nH]c(=O)c1Br.
What is the InChIKey of 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylpropanamide?
The InChIKey is GDVBXRNEASKKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN4O2/c1-14(2)6(15)3-4-11-8-7(10)9(16)13-5-12-8/h5H,3-4H2,1-2H3,(H2,11,12,13,16).
What are the key properties of 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylpropanamide?
3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylpropanamide has a molecular weight of 289.13 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylpropanamide is sourced from PubChem (CID 136956196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).