1-(2-amino-5-fluoroquinazolin-4-yl)-4-(chloromethyl)pyrrolidin-2-one

C13H12ClFN4O — CID 168509266

IUPAC1-(2-amino-5-fluoroquinazolin-4-yl)-4-(chloromethyl)pyrrolidin-2-one
SMILESNc1nc(N2CC(CCl)CC2=O)c2c(F)cccc2n1
InChIInChI=1S/C13H12ClFN4O/c14-5-7-4-10(20)19(6-7)12-11-8(15)2-1-3-9(11)17-13(16)18-12/h1-3,7H,4-6H2,(H2,16,17,18)
InChIKeyDBJQQPFIENYLPG-UHFFFAOYSA-N
MW294.72 g/mol
LogP1.94
Rot. Bonds2

About 1-(2-amino-5-fluoroquinazolin-4-yl)-4-(chloromethyl)pyrrolidin-2-one

1-(2-amino-5-fluoroquinazolin-4-yl)-4-(chloromethyl)pyrrolidin-2-one (PubChem CID 168509266) has the molecular formula C13H12ClFN4O and a molecular weight of 294.72 g/mol. Its IUPAC name is 1-(2-amino-5-fluoroquinazolin-4-yl)-4-(chloromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-amino-5-fluoroquinazolin-4-yl)-4-(chloromethyl)pyrrolidin-2-one
PubChem CID168509266
Molecular FormulaC13H12ClFN4O
Molecular Weight294.72 g/mol
Exact Mass294.07
IUPAC Name1-(2-amino-5-fluoroquinazolin-4-yl)-4-(chloromethyl)pyrrolidin-2-one
SMILESNc1nc(N2CC(CCl)CC2=O)c2c(F)cccc2n1
InChIInChI=1S/C13H12ClFN4O/c14-5-7-4-10(20)19(6-7)12-11-8(15)2-1-3-9(11)17-13(16)18-12/h1-3,7H,4-6H2,(H2,16,17,18)
InChIKeyDBJQQPFIENYLPG-UHFFFAOYSA-N
XLogP1.94
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.72
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-5-fluoroquinazolin-4-yl)-4-ethenylpyrrolidin-2-one
CID 168686264
1-(2-chloro-3-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509484
1-(2-amino-7H-purin-6-yl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509263
1-(2-bromo-3,4-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508533
1-(5-amino-2-chloropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509113
4-(chloromethyl)-1-(3-hydroxy-2-pyridinyl)pyrrolidin-2-one
CID 168509192
4-(chloromethyl)-1-(5-chloroquinazolin-2-yl)pyrrolidin-2-one
CID 168509673
4-(chloromethyl)-1-(4-fluoro-3-methylphenyl)pyrrolidin-2-one
CID 168507722
4-(chloromethyl)-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one
CID 168507753
1-(6-chloro-5-fluoropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509199
1-(5-bromoquinazolin-2-yl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509672
4-(aminomethyl)-1-(3,5-dichloro-2,6-difluoro-4-pyridinyl)pyrrolidin-2-one
CID 168660467

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-fluoroquinazolin-4-yl)-4-(chloromethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2-amino-5-fluoroquinazolin-4-yl)-4-(chloromethyl)pyrrolidin-2-one (CID 168509266) is 1-(2-amino-5-fluoroquinazolin-4-yl)-4-(chloromethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-amino-5-fluoroquinazolin-4-yl)-4-(chloromethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2-amino-5-fluoroquinazolin-4-yl)-4-(chloromethyl)pyrrolidin-2-one is Nc1nc(N2CC(CCl)CC2=O)c2c(F)cccc2n1.
What is the InChIKey of 1-(2-amino-5-fluoroquinazolin-4-yl)-4-(chloromethyl)pyrrolidin-2-one?
The InChIKey is DBJQQPFIENYLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN4O/c14-5-7-4-10(20)19(6-7)12-11-8(15)2-1-3-9(11)17-13(16)18-12/h1-3,7H,4-6H2,(H2,16,17,18).
What are the key properties of 1-(2-amino-5-fluoroquinazolin-4-yl)-4-(chloromethyl)pyrrolidin-2-one?
1-(2-amino-5-fluoroquinazolin-4-yl)-4-(chloromethyl)pyrrolidin-2-one has a molecular weight of 294.72 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-fluoroquinazolin-4-yl)-4-(chloromethyl)pyrrolidin-2-one is sourced from PubChem (CID 168509266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).