3-amino-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione

C11H10N4O3 — CID 814546

IUPAC3-amino-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESCOc1ccc2[nH]c3c(=O)n(N)c(=O)[nH]c3c2c1
InChIInChI=1S/C11H10N4O3/c1-18-5-2-3-7-6(4-5)8-9(13-7)10(16)15(12)11(17)14-8/h2-4,13H,12H2,1H3,(H,14,17)
InChIKeyZKZGPQUQFQLYJA-UHFFFAOYSA-N
MW246.23 g/mol
LogP-0.11
Rot. Bonds1

About 3-amino-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione

3-amino-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione (PubChem CID 814546) has the molecular formula C11H10N4O3 and a molecular weight of 246.23 g/mol. Its IUPAC name is 3-amino-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name3-amino-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
PubChem CID814546
Molecular FormulaC11H10N4O3
Molecular Weight246.23 g/mol
Exact Mass246.08
IUPAC Name3-amino-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESCOc1ccc2[nH]c3c(=O)n(N)c(=O)[nH]c3c2c1
InChIInChI=1S/C11H10N4O3/c1-18-5-2-3-7-6(4-5)8-9(13-7)10(16)15(12)11(17)14-8/h2-4,13H,12H2,1H3,(H,14,17)
InChIKeyZKZGPQUQFQLYJA-UHFFFAOYSA-N
XLogP-0.11
TPSA105.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The IUPAC name of 3-amino-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione (CID 814546) is 3-amino-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione.
What is the SMILES notation for 3-amino-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The canonical SMILES for 3-amino-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione is COc1ccc2[nH]c3c(=O)n(N)c(=O)[nH]c3c2c1.
What is the InChIKey of 3-amino-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The InChIKey is ZKZGPQUQFQLYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3/c1-18-5-2-3-7-6(4-5)8-9(13-7)10(16)15(12)11(17)14-8/h2-4,13H,12H2,1H3,(H,14,17).
What are the key properties of 3-amino-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
3-amino-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione has a molecular weight of 246.23 g/mol, XLogP of -0.11, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 814546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).