3-(2-bromo-4-chlorophenyl)-5,6,7,8-tetrahydropyrido[1,2-a]purin-10-one

C15H12BrClN4O — CID 163209870

IUPAC3-(2-bromo-4-chlorophenyl)-5,6,7,8-tetrahydropyrido[1,2-a]purin-10-one
SMILESO=c1c2ncn(-c3ccc(Cl)cc3Br)c2nc2n1CCCC2
InChIInChI=1S/C15H12BrClN4O/c16-10-7-9(17)4-5-11(10)21-8-18-13-14(21)19-12-3-1-2-6-20(12)15(13)22/h4-5,7-8H,1-3,6H2
InChIKeyPHUKBEYUCPAAGF-UHFFFAOYSA-N
MW379.65 g/mol
LogP3.33
Rot. Bonds1

About 3-(2-bromo-4-chlorophenyl)-5,6,7,8-tetrahydropyrido[1,2-a]purin-10-one

3-(2-bromo-4-chlorophenyl)-5,6,7,8-tetrahydropyrido[1,2-a]purin-10-one (PubChem CID 163209870) has the molecular formula C15H12BrClN4O and a molecular weight of 379.65 g/mol. Its IUPAC name is 3-(2-bromo-4-chlorophenyl)-5,6,7,8-tetrahydropyrido[1,2-a]purin-10-one.

Molecular Properties

Compound Name3-(2-bromo-4-chlorophenyl)-5,6,7,8-tetrahydropyrido[1,2-a]purin-10-one
PubChem CID163209870
Molecular FormulaC15H12BrClN4O
Molecular Weight379.65 g/mol
Exact Mass377.99
IUPAC Name3-(2-bromo-4-chlorophenyl)-5,6,7,8-tetrahydropyrido[1,2-a]purin-10-one
SMILESO=c1c2ncn(-c3ccc(Cl)cc3Br)c2nc2n1CCCC2
InChIInChI=1S/C15H12BrClN4O/c16-10-7-9(17)4-5-11(10)21-8-18-13-14(21)19-12-3-1-2-6-20(12)15(13)22/h4-5,7-8H,1-3,6H2
InChIKeyPHUKBEYUCPAAGF-UHFFFAOYSA-N
XLogP3.33
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.65
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-chlorophenyl)-5,6,7,8-tetrahydropyrido[1,2-a]purin-10-one?
The IUPAC name of 3-(2-bromo-4-chlorophenyl)-5,6,7,8-tetrahydropyrido[1,2-a]purin-10-one (CID 163209870) is 3-(2-bromo-4-chlorophenyl)-5,6,7,8-tetrahydropyrido[1,2-a]purin-10-one.
What is the SMILES notation for 3-(2-bromo-4-chlorophenyl)-5,6,7,8-tetrahydropyrido[1,2-a]purin-10-one?
The canonical SMILES for 3-(2-bromo-4-chlorophenyl)-5,6,7,8-tetrahydropyrido[1,2-a]purin-10-one is O=c1c2ncn(-c3ccc(Cl)cc3Br)c2nc2n1CCCC2.
What is the InChIKey of 3-(2-bromo-4-chlorophenyl)-5,6,7,8-tetrahydropyrido[1,2-a]purin-10-one?
The InChIKey is PHUKBEYUCPAAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN4O/c16-10-7-9(17)4-5-11(10)21-8-18-13-14(21)19-12-3-1-2-6-20(12)15(13)22/h4-5,7-8H,1-3,6H2.
What are the key properties of 3-(2-bromo-4-chlorophenyl)-5,6,7,8-tetrahydropyrido[1,2-a]purin-10-one?
3-(2-bromo-4-chlorophenyl)-5,6,7,8-tetrahydropyrido[1,2-a]purin-10-one has a molecular weight of 379.65 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-chlorophenyl)-5,6,7,8-tetrahydropyrido[1,2-a]purin-10-one is sourced from PubChem (CID 163209870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).