8-chloro-3-(pyrrolidin-2-ylmethyl)quinazolin-4-one

C13H14ClN3O — CID 75690477

IUPAC8-chloro-3-(pyrrolidin-2-ylmethyl)quinazolin-4-one
SMILESO=c1c2cccc(Cl)c2ncn1CC1CCCN1
InChIInChI=1S/C13H14ClN3O/c14-11-5-1-4-10-12(11)16-8-17(13(10)18)7-9-3-2-6-15-9/h1,4-5,8-9,15H,2-3,6-7H2
InChIKeyMANBPKXONSXGHJ-UHFFFAOYSA-N
MW263.73 g/mol
LogP1.80
Rot. Bonds2

About 8-chloro-3-(pyrrolidin-2-ylmethyl)quinazolin-4-one

8-chloro-3-(pyrrolidin-2-ylmethyl)quinazolin-4-one (PubChem CID 75690477) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is 8-chloro-3-(pyrrolidin-2-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name8-chloro-3-(pyrrolidin-2-ylmethyl)quinazolin-4-one
PubChem CID75690477
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name8-chloro-3-(pyrrolidin-2-ylmethyl)quinazolin-4-one
SMILESO=c1c2cccc(Cl)c2ncn1CC1CCCN1
InChIInChI=1S/C13H14ClN3O/c14-11-5-1-4-10-12(11)16-8-17(13(10)18)7-9-3-2-6-15-9/h1,4-5,8-9,15H,2-3,6-7H2
InChIKeyMANBPKXONSXGHJ-UHFFFAOYSA-N
XLogP1.80
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-(pyrrolidin-2-ylmethyl)quinazolin-4-one?
The IUPAC name of 8-chloro-3-(pyrrolidin-2-ylmethyl)quinazolin-4-one (CID 75690477) is 8-chloro-3-(pyrrolidin-2-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 8-chloro-3-(pyrrolidin-2-ylmethyl)quinazolin-4-one?
The canonical SMILES for 8-chloro-3-(pyrrolidin-2-ylmethyl)quinazolin-4-one is O=c1c2cccc(Cl)c2ncn1CC1CCCN1.
What is the InChIKey of 8-chloro-3-(pyrrolidin-2-ylmethyl)quinazolin-4-one?
The InChIKey is MANBPKXONSXGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c14-11-5-1-4-10-12(11)16-8-17(13(10)18)7-9-3-2-6-15-9/h1,4-5,8-9,15H,2-3,6-7H2.
What are the key properties of 8-chloro-3-(pyrrolidin-2-ylmethyl)quinazolin-4-one?
8-chloro-3-(pyrrolidin-2-ylmethyl)quinazolin-4-one has a molecular weight of 263.73 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-(pyrrolidin-2-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 75690477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).