2-[(5-bromo-2-chloropyrimidin-4-yl)-propylamino]-N-methylacetamide

C10H14BrClN4O — CID 79073261

IUPAC2-[(5-bromo-2-chloropyrimidin-4-yl)-propylamino]-N-methylacetamide
SMILESCCCN(CC(=O)NC)c1nc(Cl)ncc1Br
InChIInChI=1S/C10H14BrClN4O/c1-3-4-16(6-8(17)13-2)9-7(11)5-14-10(12)15-9/h5H,3-4,6H2,1-2H3,(H,13,17)
InChIKeyQTHGJCFKPBUQCG-UHFFFAOYSA-N
MW321.61 g/mol
LogP1.85
Rot. Bonds5

About 2-[(5-bromo-2-chloropyrimidin-4-yl)-propylamino]-N-methylacetamide

2-[(5-bromo-2-chloropyrimidin-4-yl)-propylamino]-N-methylacetamide (PubChem CID 79073261) has the molecular formula C10H14BrClN4O and a molecular weight of 321.61 g/mol. Its IUPAC name is 2-[(5-bromo-2-chloropyrimidin-4-yl)-propylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[(5-bromo-2-chloropyrimidin-4-yl)-propylamino]-N-methylacetamide
PubChem CID79073261
Molecular FormulaC10H14BrClN4O
Molecular Weight321.61 g/mol
Exact Mass320.00
IUPAC Name2-[(5-bromo-2-chloropyrimidin-4-yl)-propylamino]-N-methylacetamide
SMILESCCCN(CC(=O)NC)c1nc(Cl)ncc1Br
InChIInChI=1S/C10H14BrClN4O/c1-3-4-16(6-8(17)13-2)9-7(11)5-14-10(12)15-9/h5H,3-4,6H2,1-2H3,(H,13,17)
InChIKeyQTHGJCFKPBUQCG-UHFFFAOYSA-N
XLogP1.85
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.61
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-chloropyrimidin-4-yl)-propylamino]-N-methylacetamide?
The IUPAC name of 2-[(5-bromo-2-chloropyrimidin-4-yl)-propylamino]-N-methylacetamide (CID 79073261) is 2-[(5-bromo-2-chloropyrimidin-4-yl)-propylamino]-N-methylacetamide.
What is the SMILES notation for 2-[(5-bromo-2-chloropyrimidin-4-yl)-propylamino]-N-methylacetamide?
The canonical SMILES for 2-[(5-bromo-2-chloropyrimidin-4-yl)-propylamino]-N-methylacetamide is CCCN(CC(=O)NC)c1nc(Cl)ncc1Br.
What is the InChIKey of 2-[(5-bromo-2-chloropyrimidin-4-yl)-propylamino]-N-methylacetamide?
The InChIKey is QTHGJCFKPBUQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrClN4O/c1-3-4-16(6-8(17)13-2)9-7(11)5-14-10(12)15-9/h5H,3-4,6H2,1-2H3,(H,13,17).
What are the key properties of 2-[(5-bromo-2-chloropyrimidin-4-yl)-propylamino]-N-methylacetamide?
2-[(5-bromo-2-chloropyrimidin-4-yl)-propylamino]-N-methylacetamide has a molecular weight of 321.61 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-chloropyrimidin-4-yl)-propylamino]-N-methylacetamide is sourced from PubChem (CID 79073261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).