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

C9H13BrN4O2 — CID 136843231

IUPAC3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-2,2-dimethylpropanamide
SMILESCC(C)(CNc1nc[nH]c(=O)c1Br)C(N)=O
InChIInChI=1S/C9H13BrN4O2/c1-9(2,8(11)16)3-12-6-5(10)7(15)14-4-13-6/h4H,3H2,1-2H3,(H2,11,16)(H2,12,13,14,15)
InChIKeyQLEWIGWUCWXDTD-UHFFFAOYSA-N
MW289.13 g/mol
LogP0.46
Rot. Bonds4

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

3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-2,2-dimethylpropanamide (PubChem CID 136843231) 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]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-2,2-dimethylpropanamide
PubChem CID136843231
Molecular FormulaC9H13BrN4O2
Molecular Weight289.13 g/mol
Exact Mass288.02
IUPAC Name3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-2,2-dimethylpropanamide
SMILESCC(C)(CNc1nc[nH]c(=O)c1Br)C(N)=O
InChIInChI=1S/C9H13BrN4O2/c1-9(2,8(11)16)3-12-6-5(10)7(15)14-4-13-6/h4H,3H2,1-2H3,(H2,11,16)(H2,12,13,14,15)
InChIKeyQLEWIGWUCWXDTD-UHFFFAOYSA-N
XLogP0.46
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 50.46
H-Bond Donors ≤ 53
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]-2,2-dimethylpropanamide?
The IUPAC name of 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-2,2-dimethylpropanamide (CID 136843231) is 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-2,2-dimethylpropanamide is CC(C)(CNc1nc[nH]c(=O)c1Br)C(N)=O.
What is the InChIKey of 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-2,2-dimethylpropanamide?
The InChIKey is QLEWIGWUCWXDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN4O2/c1-9(2,8(11)16)3-12-6-5(10)7(15)14-4-13-6/h4H,3H2,1-2H3,(H2,11,16)(H2,12,13,14,15).
What are the key properties of 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-2,2-dimethylpropanamide?
3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-2,2-dimethylpropanamide has a molecular weight of 289.13 g/mol, XLogP of 0.46, 4 rotatable bonds, 3 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]-2,2-dimethylpropanamide is sourced from PubChem (CID 136843231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).