7-methoxy-3-(pyridin-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one

C17H14N4O2 — CID 938408

IUPAC7-methoxy-3-(pyridin-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2c(c1)[nH]c1c(=O)n(Cc3ccccn3)cnc12
InChIInChI=1S/C17H14N4O2/c1-23-12-5-6-13-14(8-12)20-16-15(13)19-10-21(17(16)22)9-11-4-2-3-7-18-11/h2-8,10,20H,9H2,1H3
InChIKeyXZXITGRMINMVAH-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.33
Rot. Bonds3

About 7-methoxy-3-(pyridin-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one

7-methoxy-3-(pyridin-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 938408) has the molecular formula C17H14N4O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 7-methoxy-3-(pyridin-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name7-methoxy-3-(pyridin-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one
PubChem CID938408
Molecular FormulaC17H14N4O2
Molecular Weight306.33 g/mol
Exact Mass306.11
IUPAC Name7-methoxy-3-(pyridin-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2c(c1)[nH]c1c(=O)n(Cc3ccccn3)cnc12
InChIInChI=1S/C17H14N4O2/c1-23-12-5-6-13-14(8-12)20-16-15(13)19-10-21(17(16)22)9-11-4-2-3-7-18-11/h2-8,10,20H,9H2,1H3
InChIKeyXZXITGRMINMVAH-UHFFFAOYSA-N
XLogP2.33
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-ethoxypropyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 662745
3-(3-imidazol-1-ylpropyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 932398
3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 3756947
7-methoxy-3-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7472153
3-[3-[benzyl(butyl)amino]propyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 23604633
7-methoxy-3-[(E)-pyridin-3-ylmethylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 6889491
6-methyl-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one
CID 84592320
3-[(E)-(4-hydroxyphenyl)methylideneamino]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 136665059
8-hydroxy-3-(pyridin-2-ylmethyl)quinazolin-4-one
CID 59242565
7-methoxy-3-[(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 2004167
3-benzyl-8-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 915720
3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 136792737

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-(pyridin-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 7-methoxy-3-(pyridin-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one (CID 938408) is 7-methoxy-3-(pyridin-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 7-methoxy-3-(pyridin-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 7-methoxy-3-(pyridin-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one is COc1ccc2c(c1)[nH]c1c(=O)n(Cc3ccccn3)cnc12.
What is the InChIKey of 7-methoxy-3-(pyridin-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is XZXITGRMINMVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2/c1-23-12-5-6-13-14(8-12)20-16-15(13)19-10-21(17(16)22)9-11-4-2-3-7-18-11/h2-8,10,20H,9H2,1H3.
What are the key properties of 7-methoxy-3-(pyridin-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one?
7-methoxy-3-(pyridin-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 306.33 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-(pyridin-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 938408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).