2-(4-bromoanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C20H18BrN3O3 — CID 2044491

IUPAC2-(4-bromoanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1cc2c(cc1OC)-c1cc(Nc3ccc(Br)cc3)nc(=O)n1CC2
InChIInChI=1S/C20H18BrN3O3/c1-26-17-9-12-7-8-24-16(15(12)10-18(17)27-2)11-19(23-20(24)25)22-14-5-3-13(21)4-6-14/h3-6,9-11H,7-8H2,1-2H3,(H,22,23,25)
InChIKeyKTFTVRCEBOSNJP-UHFFFAOYSA-N
MW428.29 g/mol
LogP3.99
Rot. Bonds4

About 2-(4-bromoanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

2-(4-bromoanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 2044491) has the molecular formula C20H18BrN3O3 and a molecular weight of 428.29 g/mol. Its IUPAC name is 2-(4-bromoanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(4-bromoanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID2044491
Molecular FormulaC20H18BrN3O3
Molecular Weight428.29 g/mol
Exact Mass427.05
IUPAC Name2-(4-bromoanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1cc2c(cc1OC)-c1cc(Nc3ccc(Br)cc3)nc(=O)n1CC2
InChIInChI=1S/C20H18BrN3O3/c1-26-17-9-12-7-8-24-16(15(12)10-18(17)27-2)11-19(23-20(24)25)22-14-5-3-13(21)4-6-14/h3-6,9-11H,7-8H2,1-2H3,(H,22,23,25)
InChIKeyKTFTVRCEBOSNJP-UHFFFAOYSA-N
XLogP3.99
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-(4-bromoanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 2044491) is 2-(4-bromoanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(4-bromoanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(4-bromoanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is COc1cc2c(cc1OC)-c1cc(Nc3ccc(Br)cc3)nc(=O)n1CC2.
What is the InChIKey of 2-(4-bromoanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is KTFTVRCEBOSNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O3/c1-26-17-9-12-7-8-24-16(15(12)10-18(17)27-2)11-19(23-20(24)25)22-14-5-3-13(21)4-6-14/h3-6,9-11H,7-8H2,1-2H3,(H,22,23,25).
What are the key properties of 2-(4-bromoanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-(4-bromoanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 428.29 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 2044491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).