4-(bromomethyl)-1-(4,6-diaminopyrimidin-5-yl)pyrrolidin-2-one

C9H12BrN5O — CID 168505923

IUPAC4-(bromomethyl)-1-(4,6-diaminopyrimidin-5-yl)pyrrolidin-2-one
SMILESNc1ncnc(N)c1N1CC(CBr)CC1=O
InChIInChI=1S/C9H12BrN5O/c10-2-5-1-6(16)15(3-5)7-8(11)13-4-14-9(7)12/h4-5H,1-3H2,(H4,11,12,13,14)
InChIKeyUBBHYABCQTXJBR-UHFFFAOYSA-N
MW286.13 g/mol
LogP0.39
Rot. Bonds2

About 4-(bromomethyl)-1-(4,6-diaminopyrimidin-5-yl)pyrrolidin-2-one

4-(bromomethyl)-1-(4,6-diaminopyrimidin-5-yl)pyrrolidin-2-one (PubChem CID 168505923) has the molecular formula C9H12BrN5O and a molecular weight of 286.13 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(4,6-diaminopyrimidin-5-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-(4,6-diaminopyrimidin-5-yl)pyrrolidin-2-one
PubChem CID168505923
Molecular FormulaC9H12BrN5O
Molecular Weight286.13 g/mol
Exact Mass285.02
IUPAC Name4-(bromomethyl)-1-(4,6-diaminopyrimidin-5-yl)pyrrolidin-2-one
SMILESNc1ncnc(N)c1N1CC(CBr)CC1=O
InChIInChI=1S/C9H12BrN5O/c10-2-5-1-6(16)15(3-5)7-8(11)13-4-14-9(7)12/h4-5H,1-3H2,(H4,11,12,13,14)
InChIKeyUBBHYABCQTXJBR-UHFFFAOYSA-N
XLogP0.39
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(3-aminopyrazin-2-yl)-4-(bromomethyl)pyrrolidin-2-one
CID 168506379
4-(bromomethyl)-1-(6-chloropyrimidin-4-yl)pyrrolidin-2-one
CID 168506043
1-(2-amino-5-bromo-3-pyridinyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505981
4-(bromomethyl)-1-(6-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one
CID 168505878
4-(aminomethyl)-1-(5,6-diaminopyrimidin-4-yl)pyrrolidin-2-one
CID 168661037
4-(bromomethyl)-1-(2,6-diethylphenyl)pyrrolidin-2-one
CID 168503911
1-(2-amino-4,6-difluorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168506053
4-(bromomethyl)-1-phenylpyrrolidin-2-one
CID 23591967
4-(bromomethyl)-1-(1,3-thiazol-2-yl)pyrrolidin-2-one
CID 168506383
4-(bromomethyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
CID 168504300
4-(bromomethyl)-1-(6-chloro-3-pyridinyl)pyrrolidin-2-one
CID 168505603
4-(bromomethyl)-1-(6-methyl-3-pyridinyl)pyrrolidin-2-one
CID 168504461

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(4,6-diaminopyrimidin-5-yl)pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-(4,6-diaminopyrimidin-5-yl)pyrrolidin-2-one (CID 168505923) is 4-(bromomethyl)-1-(4,6-diaminopyrimidin-5-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-(4,6-diaminopyrimidin-5-yl)pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-(4,6-diaminopyrimidin-5-yl)pyrrolidin-2-one is Nc1ncnc(N)c1N1CC(CBr)CC1=O.
What is the InChIKey of 4-(bromomethyl)-1-(4,6-diaminopyrimidin-5-yl)pyrrolidin-2-one?
The InChIKey is UBBHYABCQTXJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN5O/c10-2-5-1-6(16)15(3-5)7-8(11)13-4-14-9(7)12/h4-5H,1-3H2,(H4,11,12,13,14).
What are the key properties of 4-(bromomethyl)-1-(4,6-diaminopyrimidin-5-yl)pyrrolidin-2-one?
4-(bromomethyl)-1-(4,6-diaminopyrimidin-5-yl)pyrrolidin-2-one has a molecular weight of 286.13 g/mol, XLogP of 0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(4,6-diaminopyrimidin-5-yl)pyrrolidin-2-one is sourced from PubChem (CID 168505923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).