3-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-N,N-diethylpropanamide

C12H19BrN4O2 — CID 103745855

IUPAC3-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCNc1ncc(Br)c(OC)n1
InChIInChI=1S/C12H19BrN4O2/c1-4-17(5-2)10(18)6-7-14-12-15-8-9(13)11(16-12)19-3/h8H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyXSPHZHRSLUSFIK-UHFFFAOYSA-N
MW331.21 g/mol
LogP1.92
Rot. Bonds7

About 3-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-N,N-diethylpropanamide

3-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-N,N-diethylpropanamide (PubChem CID 103745855) has the molecular formula C12H19BrN4O2 and a molecular weight of 331.21 g/mol. Its IUPAC name is 3-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-N,N-diethylpropanamide.

Molecular Properties

Compound Name3-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-N,N-diethylpropanamide
PubChem CID103745855
Molecular FormulaC12H19BrN4O2
Molecular Weight331.21 g/mol
Exact Mass330.07
IUPAC Name3-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCNc1ncc(Br)c(OC)n1
InChIInChI=1S/C12H19BrN4O2/c1-4-17(5-2)10(18)6-7-14-12-15-8-9(13)11(16-12)19-3/h8H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyXSPHZHRSLUSFIK-UHFFFAOYSA-N
XLogP1.92
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-N,N-diethylpropanamide?
The IUPAC name of 3-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-N,N-diethylpropanamide (CID 103745855) is 3-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-N,N-diethylpropanamide.
What is the SMILES notation for 3-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-N,N-diethylpropanamide?
The canonical SMILES for 3-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-N,N-diethylpropanamide is CCN(CC)C(=O)CCNc1ncc(Br)c(OC)n1.
What is the InChIKey of 3-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-N,N-diethylpropanamide?
The InChIKey is XSPHZHRSLUSFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O2/c1-4-17(5-2)10(18)6-7-14-12-15-8-9(13)11(16-12)19-3/h8H,4-7H2,1-3H3,(H,14,15,16).
What are the key properties of 3-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-N,N-diethylpropanamide?
3-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-N,N-diethylpropanamide has a molecular weight of 331.21 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-N,N-diethylpropanamide is sourced from PubChem (CID 103745855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).