3-[(E)-pyridin-3-ylmethylideneamino]-5H-pyrimido[5,4-b]indol-4-one

C16H11N5O — CID 6881688

IUPAC3-[(E)-pyridin-3-ylmethylideneamino]-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccccc3c2ncn1/N=C/c1cccnc1
InChIInChI=1S/C16H11N5O/c22-16-15-14(12-5-1-2-6-13(12)20-15)18-10-21(16)19-9-11-4-3-7-17-8-11/h1-10,20H/b19-9+
InChIKeyDIASVIBSKWVQJJ-DJKKODMXSA-N
MW289.30 g/mol
LogP2.15
Rot. Bonds2

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

3-[(E)-pyridin-3-ylmethylideneamino]-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 6881688) has the molecular formula C16H11N5O and a molecular weight of 289.30 g/mol. Its IUPAC name is 3-[(E)-pyridin-3-ylmethylideneamino]-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[(E)-pyridin-3-ylmethylideneamino]-5H-pyrimido[5,4-b]indol-4-one
PubChem CID6881688
Molecular FormulaC16H11N5O
Molecular Weight289.30 g/mol
Exact Mass289.10
IUPAC Name3-[(E)-pyridin-3-ylmethylideneamino]-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccccc3c2ncn1/N=C/c1cccnc1
InChIInChI=1S/C16H11N5O/c22-16-15-14(12-5-1-2-6-13(12)20-15)18-10-21(16)19-9-11-4-3-7-17-8-11/h1-10,20H/b19-9+
InChIKeyDIASVIBSKWVQJJ-DJKKODMXSA-N
XLogP2.15
TPSA75.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

7-methoxy-3-[(E)-pyridin-3-ylmethylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 6889491
8-methoxy-3-(pyridin-3-ylmethylideneamino)-5H-pyrimido[5,4-b]indol-4-one
CID 914353
3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 135650350
3-(benzylideneamino)-8-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 813615
8-chloro-3-[(Z)-(3-fluorophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 5421192
3-[(E)-(3-chlorophenyl)methylideneamino]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one
CID 6859243
3-[(4-methoxyphenyl)methylideneamino]-8-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 813665
(Z)-N-(benzimidazol-1-yl)-1-pyridin-3-ylmethanimine
CID 5422737
3-[(E)-(4-hydroxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 135603234
3-[(Z)-(2-fluorophenyl)methylideneamino]-8-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 5418464
3-[(E)-(4-hydroxyphenyl)methylideneamino]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 136665059
3-[(Z)-benzylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 5408888

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-pyridin-3-ylmethylideneamino]-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-[(E)-pyridin-3-ylmethylideneamino]-5H-pyrimido[5,4-b]indol-4-one (CID 6881688) is 3-[(E)-pyridin-3-ylmethylideneamino]-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-[(E)-pyridin-3-ylmethylideneamino]-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-[(E)-pyridin-3-ylmethylideneamino]-5H-pyrimido[5,4-b]indol-4-one is O=c1c2[nH]c3ccccc3c2ncn1/N=C/c1cccnc1.
What is the InChIKey of 3-[(E)-pyridin-3-ylmethylideneamino]-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is DIASVIBSKWVQJJ-DJKKODMXSA-N. The full InChI is InChI=1S/C16H11N5O/c22-16-15-14(12-5-1-2-6-13(12)20-15)18-10-21(16)19-9-11-4-3-7-17-8-11/h1-10,20H/b19-9+.
What are the key properties of 3-[(E)-pyridin-3-ylmethylideneamino]-5H-pyrimido[5,4-b]indol-4-one?
3-[(E)-pyridin-3-ylmethylideneamino]-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 289.30 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-pyridin-3-ylmethylideneamino]-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 6881688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).