9-(3,4-dimethoxyphenyl)-4-methyl-9,10-dihydro-8H-pyrimido[4,5-c]isoquinoline-1,3,7-trione

C20H19N3O5 — CID 43854578

IUPAC9-(3,4-dimethoxyphenyl)-4-methyl-9,10-dihydro-8H-pyrimido[4,5-c]isoquinoline-1,3,7-trione
SMILESCOc1ccc(C2CC(=O)c3cnc4c(c3C2)c(=O)[nH]c(=O)n4C)cc1OC
InChIInChI=1S/C20H19N3O5/c1-23-18-17(19(25)22-20(23)26)12-6-11(7-14(24)13(12)9-21-18)10-4-5-15(27-2)16(8-10)28-3/h4-5,8-9,11H,6-7H2,1-3H3,(H,22,25,26)
InChIKeyUEWQDKKNJDLDGR-UHFFFAOYSA-N
MW381.39 g/mol
LogP1.55
Rot. Bonds3

About 9-(3,4-dimethoxyphenyl)-4-methyl-9,10-dihydro-8H-pyrimido[4,5-c]isoquinoline-1,3,7-trione

9-(3,4-dimethoxyphenyl)-4-methyl-9,10-dihydro-8H-pyrimido[4,5-c]isoquinoline-1,3,7-trione (PubChem CID 43854578) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is 9-(3,4-dimethoxyphenyl)-4-methyl-9,10-dihydro-8H-pyrimido[4,5-c]isoquinoline-1,3,7-trione.

Molecular Properties

Compound Name9-(3,4-dimethoxyphenyl)-4-methyl-9,10-dihydro-8H-pyrimido[4,5-c]isoquinoline-1,3,7-trione
PubChem CID43854578
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name9-(3,4-dimethoxyphenyl)-4-methyl-9,10-dihydro-8H-pyrimido[4,5-c]isoquinoline-1,3,7-trione
SMILESCOc1ccc(C2CC(=O)c3cnc4c(c3C2)c(=O)[nH]c(=O)n4C)cc1OC
InChIInChI=1S/C20H19N3O5/c1-23-18-17(19(25)22-20(23)26)12-6-11(7-14(24)13(12)9-21-18)10-4-5-15(27-2)16(8-10)28-3/h4-5,8-9,11H,6-7H2,1-3H3,(H,22,25,26)
InChIKeyUEWQDKKNJDLDGR-UHFFFAOYSA-N
XLogP1.55
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dimethoxyphenyl)-4-methyl-9,10-dihydro-8H-pyrimido[4,5-c]isoquinoline-1,3,7-trione?
The IUPAC name of 9-(3,4-dimethoxyphenyl)-4-methyl-9,10-dihydro-8H-pyrimido[4,5-c]isoquinoline-1,3,7-trione (CID 43854578) is 9-(3,4-dimethoxyphenyl)-4-methyl-9,10-dihydro-8H-pyrimido[4,5-c]isoquinoline-1,3,7-trione.
What is the SMILES notation for 9-(3,4-dimethoxyphenyl)-4-methyl-9,10-dihydro-8H-pyrimido[4,5-c]isoquinoline-1,3,7-trione?
The canonical SMILES for 9-(3,4-dimethoxyphenyl)-4-methyl-9,10-dihydro-8H-pyrimido[4,5-c]isoquinoline-1,3,7-trione is COc1ccc(C2CC(=O)c3cnc4c(c3C2)c(=O)[nH]c(=O)n4C)cc1OC.
What is the InChIKey of 9-(3,4-dimethoxyphenyl)-4-methyl-9,10-dihydro-8H-pyrimido[4,5-c]isoquinoline-1,3,7-trione?
The InChIKey is UEWQDKKNJDLDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-23-18-17(19(25)22-20(23)26)12-6-11(7-14(24)13(12)9-21-18)10-4-5-15(27-2)16(8-10)28-3/h4-5,8-9,11H,6-7H2,1-3H3,(H,22,25,26).
What are the key properties of 9-(3,4-dimethoxyphenyl)-4-methyl-9,10-dihydro-8H-pyrimido[4,5-c]isoquinoline-1,3,7-trione?
9-(3,4-dimethoxyphenyl)-4-methyl-9,10-dihydro-8H-pyrimido[4,5-c]isoquinoline-1,3,7-trione has a molecular weight of 381.39 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dimethoxyphenyl)-4-methyl-9,10-dihydro-8H-pyrimido[4,5-c]isoquinoline-1,3,7-trione is sourced from PubChem (CID 43854578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).