3-[(Z)-benzylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one

C18H14N4O — CID 5408888

IUPAC3-[(Z)-benzylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1nc2c([nH]c3ccccc32)c(=O)n1/N=C\c1ccccc1
InChIInChI=1S/C18H14N4O/c1-12-20-16-14-9-5-6-10-15(14)21-17(16)18(23)22(12)19-11-13-7-3-2-4-8-13/h2-11,21H,1H3/b19-11-
InChIKeyDYSLWMWFWFYELH-ODLFYWEKSA-N
MW302.34 g/mol
LogP3.07
Rot. Bonds2

About 3-[(Z)-benzylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one

3-[(Z)-benzylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 5408888) has the molecular formula C18H14N4O and a molecular weight of 302.34 g/mol. Its IUPAC name is 3-[(Z)-benzylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[(Z)-benzylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
PubChem CID5408888
Molecular FormulaC18H14N4O
Molecular Weight302.34 g/mol
Exact Mass302.12
IUPAC Name3-[(Z)-benzylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1nc2c([nH]c3ccccc32)c(=O)n1/N=C\c1ccccc1
InChIInChI=1S/C18H14N4O/c1-12-20-16-14-9-5-6-10-15(14)21-17(16)18(23)22(12)19-11-13-7-3-2-4-8-13/h2-11,21H,1H3/b19-11-
InChIKeyDYSLWMWFWFYELH-ODLFYWEKSA-N
XLogP3.07
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 914970
3-[(Z)-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 5417016
3-[(E)-(4-fluorophenyl)methylideneamino]-7-methoxy-2-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 6890373
3-[(4-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 765405
8-chloro-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 135549956
3-[(E)-(4-bromophenyl)methylideneamino]-2-methylquinazolin-4-one
CID 6863150
5-[(E)-benzylideneamino]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-one
CID 6877142
2-methyl-3-[(E)-(3-methylphenyl)methylideneamino]quinazolin-4-one
CID 6906270
3-[(E)-(4-hydroxyphenyl)methylideneamino]-5H-triazino[5,4-b]indol-4-one
CID 135764923
2-methyl-3-(pyridin-3-ylmethylideneamino)quinazolin-4-one
CID 882703
8-bromo-3-[(Z)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 7006039
3-[(E)-pyridin-3-ylmethylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 6881688

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-benzylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-[(Z)-benzylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one (CID 5408888) is 3-[(Z)-benzylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-[(Z)-benzylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-[(Z)-benzylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one is Cc1nc2c([nH]c3ccccc32)c(=O)n1/N=C\c1ccccc1.
What is the InChIKey of 3-[(Z)-benzylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is DYSLWMWFWFYELH-ODLFYWEKSA-N. The full InChI is InChI=1S/C18H14N4O/c1-12-20-16-14-9-5-6-10-15(14)21-17(16)18(23)22(12)19-11-13-7-3-2-4-8-13/h2-11,21H,1H3/b19-11-.
What are the key properties of 3-[(Z)-benzylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one?
3-[(Z)-benzylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 302.34 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-benzylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 5408888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).