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

C16H12N4O — CID 658463

IUPAC3-(pyridin-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccccc3c2ncn1Cc1ccccn1
InChIInChI=1S/C16H12N4O/c21-16-15-14(12-6-1-2-7-13(12)19-15)18-10-20(16)9-11-5-3-4-8-17-11/h1-8,10,19H,9H2
InChIKeyIUIUXJKNVLMQGO-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.32
Rot. Bonds2

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

3-(pyridin-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 658463) has the molecular formula C16H12N4O and a molecular weight of 276.30 g/mol. Its IUPAC name is 3-(pyridin-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-(pyridin-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one
PubChem CID658463
Molecular FormulaC16H12N4O
Molecular Weight276.30 g/mol
Exact Mass276.10
IUPAC Name3-(pyridin-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccccc3c2ncn1Cc1ccccn1
InChIInChI=1S/C16H12N4O/c21-16-15-14(12-6-1-2-7-13(12)19-15)18-10-20(16)9-11-5-3-4-8-17-11/h1-8,10,19H,9H2
InChIKeyIUIUXJKNVLMQGO-UHFFFAOYSA-N
XLogP2.32
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-(pyridin-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one (CID 658463) is 3-(pyridin-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-(pyridin-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-(pyridin-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one is O=c1c2[nH]c3ccccc3c2ncn1Cc1ccccn1.
What is the InChIKey of 3-(pyridin-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is IUIUXJKNVLMQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O/c21-16-15-14(12-6-1-2-7-13(12)19-15)18-10-20(16)9-11-5-3-4-8-17-11/h1-8,10,19H,9H2.
What are the key properties of 3-(pyridin-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one?
3-(pyridin-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 276.30 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 658463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).