2-(2-chloroanilino)-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C19H16ClN3O2 — CID 11221945

IUPAC2-(2-chloroanilino)-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1ccc2c(c1)CCn1c-2cc(Nc2ccccc2Cl)nc1=O
InChIInChI=1S/C19H16ClN3O2/c1-25-13-6-7-14-12(10-13)8-9-23-17(14)11-18(22-19(23)24)21-16-5-3-2-4-15(16)20/h2-7,10-11H,8-9H2,1H3,(H,21,22,24)
InChIKeyISBFPJMALPQZRY-UHFFFAOYSA-N
MW353.81 g/mol
LogP3.87
Rot. Bonds3

About 2-(2-chloroanilino)-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

2-(2-chloroanilino)-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 11221945) has the molecular formula C19H16ClN3O2 and a molecular weight of 353.81 g/mol. Its IUPAC name is 2-(2-chloroanilino)-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(2-chloroanilino)-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID11221945
Molecular FormulaC19H16ClN3O2
Molecular Weight353.81 g/mol
Exact Mass353.09
IUPAC Name2-(2-chloroanilino)-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1ccc2c(c1)CCn1c-2cc(Nc2ccccc2Cl)nc1=O
InChIInChI=1S/C19H16ClN3O2/c1-25-13-6-7-14-12(10-13)8-9-23-17(14)11-18(22-19(23)24)21-16-5-3-2-4-15(16)20/h2-7,10-11H,8-9H2,1H3,(H,21,22,24)
InChIKeyISBFPJMALPQZRY-UHFFFAOYSA-N
XLogP3.87
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroanilino)-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-(2-chloroanilino)-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 11221945) is 2-(2-chloroanilino)-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(2-chloroanilino)-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(2-chloroanilino)-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is COc1ccc2c(c1)CCn1c-2cc(Nc2ccccc2Cl)nc1=O.
What is the InChIKey of 2-(2-chloroanilino)-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is ISBFPJMALPQZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2/c1-25-13-6-7-14-12(10-13)8-9-23-17(14)11-18(22-19(23)24)21-16-5-3-2-4-15(16)20/h2-7,10-11H,8-9H2,1H3,(H,21,22,24).
What are the key properties of 2-(2-chloroanilino)-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-(2-chloroanilino)-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 353.81 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroanilino)-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 11221945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).