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

C18H23N3O2 — CID 123151108

IUPAC9-(2,2-dimethylpropylamino)-2-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1cc2n(c(=O)n1)CCc1cc(NCC(C)(C)C)ccc1-2
InChIInChI=1S/C18H23N3O2/c1-18(2,3)11-19-13-5-6-14-12(9-13)7-8-21-15(14)10-16(23-4)20-17(21)22/h5-6,9-10,19H,7-8,11H2,1-4H3
InChIKeyJXRVVOSSYCVBCC-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.93
Rot. Bonds3

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

9-(2,2-dimethylpropylamino)-2-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 123151108) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 9-(2,2-dimethylpropylamino)-2-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name9-(2,2-dimethylpropylamino)-2-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID123151108
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name9-(2,2-dimethylpropylamino)-2-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1cc2n(c(=O)n1)CCc1cc(NCC(C)(C)C)ccc1-2
InChIInChI=1S/C18H23N3O2/c1-18(2,3)11-19-13-5-6-14-12(9-13)7-8-21-15(14)10-16(23-4)20-17(21)22/h5-6,9-10,19H,7-8,11H2,1-4H3
InChIKeyJXRVVOSSYCVBCC-UHFFFAOYSA-N
XLogP2.93
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(2,2-dimethylpropylamino)-2-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 9-(2,2-dimethylpropylamino)-2-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 123151108) is 9-(2,2-dimethylpropylamino)-2-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 9-(2,2-dimethylpropylamino)-2-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 9-(2,2-dimethylpropylamino)-2-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is COc1cc2n(c(=O)n1)CCc1cc(NCC(C)(C)C)ccc1-2.
What is the InChIKey of 9-(2,2-dimethylpropylamino)-2-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is JXRVVOSSYCVBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-18(2,3)11-19-13-5-6-14-12(9-13)7-8-21-15(14)10-16(23-4)20-17(21)22/h5-6,9-10,19H,7-8,11H2,1-4H3.
What are the key properties of 9-(2,2-dimethylpropylamino)-2-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
9-(2,2-dimethylpropylamino)-2-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 313.40 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,2-dimethylpropylamino)-2-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 123151108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).