5-chloro-3-pyridin-3-ylquinazolin-4-one;1-[(2S)-5-chloro-3-pyridin-3-yl-2H-quinazolin-2-yl]ethanamine

C28H23Cl2N7O — CID 160705678

IUPAC5-chloro-3-pyridin-3-ylquinazolin-4-one;1-[(2S)-5-chloro-3-pyridin-3-yl-2H-quinazolin-2-yl]ethanamine
SMILESCC(N)[C@@H]1N=c2cccc(Cl)c2=CN1c1cccnc1.O=c1c2c(Cl)cccc2ncn1-c1cccnc1
InChIInChI=1S/C15H15ClN4.C13H8ClN3O/c1-10(17)15-19-14-6-2-5-13(16)12(14)9-20(15)11-4-3-7-18-8-11;14-10-4-1-5-11-12(10)13(18)17(8-16-11)9-3-2-6-15-7-9/h2-10,15H,17H2,1H3;1-8H/t10?,15-;/m1./s1
InChIKeyRREPALYZVPFDLL-FQUNBZFYSA-N
MW544.45 g/mol
LogP3.72
Rot. Bonds3

About 5-chloro-3-pyridin-3-ylquinazolin-4-one;1-[(2S)-5-chloro-3-pyridin-3-yl-2H-quinazolin-2-yl]ethanamine

5-chloro-3-pyridin-3-ylquinazolin-4-one;1-[(2S)-5-chloro-3-pyridin-3-yl-2H-quinazolin-2-yl]ethanamine (PubChem CID 160705678) has the molecular formula C28H23Cl2N7O and a molecular weight of 544.45 g/mol. Its IUPAC name is 5-chloro-3-pyridin-3-ylquinazolin-4-one;1-[(2S)-5-chloro-3-pyridin-3-yl-2H-quinazolin-2-yl]ethanamine.

Molecular Properties

Compound Name5-chloro-3-pyridin-3-ylquinazolin-4-one;1-[(2S)-5-chloro-3-pyridin-3-yl-2H-quinazolin-2-yl]ethanamine
PubChem CID160705678
Molecular FormulaC28H23Cl2N7O
Molecular Weight544.45 g/mol
Exact Mass543.13
IUPAC Name5-chloro-3-pyridin-3-ylquinazolin-4-one;1-[(2S)-5-chloro-3-pyridin-3-yl-2H-quinazolin-2-yl]ethanamine
SMILESCC(N)[C@@H]1N=c2cccc(Cl)c2=CN1c1cccnc1.O=c1c2c(Cl)cccc2ncn1-c1cccnc1
InChIInChI=1S/C15H15ClN4.C13H8ClN3O/c1-10(17)15-19-14-6-2-5-13(16)12(14)9-20(15)11-4-3-7-18-8-11;14-10-4-1-5-11-12(10)13(18)17(8-16-11)9-3-2-6-15-7-9/h2-10,15H,17H2,1H3;1-8H/t10?,15-;/m1./s1
InChIKeyRREPALYZVPFDLL-FQUNBZFYSA-N
XLogP3.72
TPSA102.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-pyridin-3-ylquinazolin-4-one;1-[(2S)-5-chloro-3-pyridin-3-yl-2H-quinazolin-2-yl]ethanamine?
The IUPAC name of 5-chloro-3-pyridin-3-ylquinazolin-4-one;1-[(2S)-5-chloro-3-pyridin-3-yl-2H-quinazolin-2-yl]ethanamine (CID 160705678) is 5-chloro-3-pyridin-3-ylquinazolin-4-one;1-[(2S)-5-chloro-3-pyridin-3-yl-2H-quinazolin-2-yl]ethanamine.
What is the SMILES notation for 5-chloro-3-pyridin-3-ylquinazolin-4-one;1-[(2S)-5-chloro-3-pyridin-3-yl-2H-quinazolin-2-yl]ethanamine?
The canonical SMILES for 5-chloro-3-pyridin-3-ylquinazolin-4-one;1-[(2S)-5-chloro-3-pyridin-3-yl-2H-quinazolin-2-yl]ethanamine is CC(N)[C@@H]1N=c2cccc(Cl)c2=CN1c1cccnc1.O=c1c2c(Cl)cccc2ncn1-c1cccnc1.
What is the InChIKey of 5-chloro-3-pyridin-3-ylquinazolin-4-one;1-[(2S)-5-chloro-3-pyridin-3-yl-2H-quinazolin-2-yl]ethanamine?
The InChIKey is RREPALYZVPFDLL-FQUNBZFYSA-N. The full InChI is InChI=1S/C15H15ClN4.C13H8ClN3O/c1-10(17)15-19-14-6-2-5-13(16)12(14)9-20(15)11-4-3-7-18-8-11;14-10-4-1-5-11-12(10)13(18)17(8-16-11)9-3-2-6-15-7-9/h2-10,15H,17H2,1H3;1-8H/t10?,15-;/m1./s1.
What are the key properties of 5-chloro-3-pyridin-3-ylquinazolin-4-one;1-[(2S)-5-chloro-3-pyridin-3-yl-2H-quinazolin-2-yl]ethanamine?
5-chloro-3-pyridin-3-ylquinazolin-4-one;1-[(2S)-5-chloro-3-pyridin-3-yl-2H-quinazolin-2-yl]ethanamine has a molecular weight of 544.45 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-pyridin-3-ylquinazolin-4-one;1-[(2S)-5-chloro-3-pyridin-3-yl-2H-quinazolin-2-yl]ethanamine is sourced from PubChem (CID 160705678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).