3-[(5-bromo-6-chloropyrimidin-4-yl)amino]-1-methylpyrrolidin-2-one

C9H10BrClN4O — CID 106257612

IUPAC3-[(5-bromo-6-chloropyrimidin-4-yl)amino]-1-methylpyrrolidin-2-one
SMILESCN1CCC(Nc2ncnc(Cl)c2Br)C1=O
InChIInChI=1S/C9H10BrClN4O/c1-15-3-2-5(9(15)16)14-8-6(10)7(11)12-4-13-8/h4-5H,2-3H2,1H3,(H,12,13,14)
InChIKeyLLCVXDDGXVSRIY-UHFFFAOYSA-N
MW305.56 g/mol
LogP1.54
Rot. Bonds2

About 3-[(5-bromo-6-chloropyrimidin-4-yl)amino]-1-methylpyrrolidin-2-one

3-[(5-bromo-6-chloropyrimidin-4-yl)amino]-1-methylpyrrolidin-2-one (PubChem CID 106257612) has the molecular formula C9H10BrClN4O and a molecular weight of 305.56 g/mol. Its IUPAC name is 3-[(5-bromo-6-chloropyrimidin-4-yl)amino]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[(5-bromo-6-chloropyrimidin-4-yl)amino]-1-methylpyrrolidin-2-one
PubChem CID106257612
Molecular FormulaC9H10BrClN4O
Molecular Weight305.56 g/mol
Exact Mass303.97
IUPAC Name3-[(5-bromo-6-chloropyrimidin-4-yl)amino]-1-methylpyrrolidin-2-one
SMILESCN1CCC(Nc2ncnc(Cl)c2Br)C1=O
InChIInChI=1S/C9H10BrClN4O/c1-15-3-2-5(9(15)16)14-8-6(10)7(11)12-4-13-8/h4-5H,2-3H2,1H3,(H,12,13,14)
InChIKeyLLCVXDDGXVSRIY-UHFFFAOYSA-N
XLogP1.54
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.56
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-6-chloropyrimidin-4-yl)amino]-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[(5-bromo-6-chloropyrimidin-4-yl)amino]-1-methylpyrrolidin-2-one (CID 106257612) is 3-[(5-bromo-6-chloropyrimidin-4-yl)amino]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[(5-bromo-6-chloropyrimidin-4-yl)amino]-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[(5-bromo-6-chloropyrimidin-4-yl)amino]-1-methylpyrrolidin-2-one is CN1CCC(Nc2ncnc(Cl)c2Br)C1=O.
What is the InChIKey of 3-[(5-bromo-6-chloropyrimidin-4-yl)amino]-1-methylpyrrolidin-2-one?
The InChIKey is LLCVXDDGXVSRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClN4O/c1-15-3-2-5(9(15)16)14-8-6(10)7(11)12-4-13-8/h4-5H,2-3H2,1H3,(H,12,13,14).
What are the key properties of 3-[(5-bromo-6-chloropyrimidin-4-yl)amino]-1-methylpyrrolidin-2-one?
3-[(5-bromo-6-chloropyrimidin-4-yl)amino]-1-methylpyrrolidin-2-one has a molecular weight of 305.56 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-6-chloropyrimidin-4-yl)amino]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 106257612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).