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

C21H20FN3O3 — CID 2031880

IUPAC2-[(4-fluorophenyl)methylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1cc2c(cc1OC)-c1cc(NCc3ccc(F)cc3)nc(=O)n1CC2
InChIInChI=1S/C21H20FN3O3/c1-27-18-9-14-7-8-25-17(16(14)10-19(18)28-2)11-20(24-21(25)26)23-12-13-3-5-15(22)6-4-13/h3-6,9-11H,7-8,12H2,1-2H3,(H,23,24,26)
InChIKeySQZQZEAWPWCOCU-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.23
Rot. Bonds5

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

2-[(4-fluorophenyl)methylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 2031880) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID2031880
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name2-[(4-fluorophenyl)methylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1cc2c(cc1OC)-c1cc(NCc3ccc(F)cc3)nc(=O)n1CC2
InChIInChI=1S/C21H20FN3O3/c1-27-18-9-14-7-8-25-17(16(14)10-19(18)28-2)11-20(24-21(25)26)23-12-13-3-5-15(22)6-4-13/h3-6,9-11H,7-8,12H2,1-2H3,(H,23,24,26)
InChIKeySQZQZEAWPWCOCU-UHFFFAOYSA-N
XLogP3.23
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-[(4-fluorophenyl)methylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 2031880) is 2-[(4-fluorophenyl)methylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-[(4-fluorophenyl)methylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is COc1cc2c(cc1OC)-c1cc(NCc3ccc(F)cc3)nc(=O)n1CC2.
What is the InChIKey of 2-[(4-fluorophenyl)methylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is SQZQZEAWPWCOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-27-18-9-14-7-8-25-17(16(14)10-19(18)28-2)11-20(24-21(25)26)23-12-13-3-5-15(22)6-4-13/h3-6,9-11H,7-8,12H2,1-2H3,(H,23,24,26).
What are the key properties of 2-[(4-fluorophenyl)methylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-[(4-fluorophenyl)methylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 381.41 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 2031880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).