3-[(Z)-(2-hydroxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione

C17H12N4O3 — CID 136865838

IUPAC3-[(Z)-(2-hydroxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESO=c1[nH]c2c([nH]c3ccccc32)c(=O)n1/N=C\c1ccccc1O
InChIInChI=1S/C17H12N4O3/c22-13-8-4-1-5-10(13)9-18-21-16(23)15-14(20-17(21)24)11-6-2-3-7-12(11)19-15/h1-9,19,22H,(H,20,24)/b18-9-
InChIKeyFROVWWJJFCESJK-NVMNQCDNSA-N
MW320.31 g/mol
LogP1.76
Rot. Bonds2

About 3-[(Z)-(2-hydroxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione

3-[(Z)-(2-hydroxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione (PubChem CID 136865838) has the molecular formula C17H12N4O3 and a molecular weight of 320.31 g/mol. Its IUPAC name is 3-[(Z)-(2-hydroxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name3-[(Z)-(2-hydroxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
PubChem CID136865838
Molecular FormulaC17H12N4O3
Molecular Weight320.31 g/mol
Exact Mass320.09
IUPAC Name3-[(Z)-(2-hydroxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESO=c1[nH]c2c([nH]c3ccccc32)c(=O)n1/N=C\c1ccccc1O
InChIInChI=1S/C17H12N4O3/c22-13-8-4-1-5-10(13)9-18-21-16(23)15-14(20-17(21)24)11-6-2-3-7-12(11)19-15/h1-9,19,22H,(H,20,24)/b18-9-
InChIKeyFROVWWJJFCESJK-NVMNQCDNSA-N
XLogP1.76
TPSA103.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

8-bromo-3-[(E)-(2-chlorophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 6884057
8-bromo-3-[(4-hydroxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 1419802
3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 135613061
3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-7-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 135822221
3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 135927635
3-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 135613701
3-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 135652455
3-[(4-hydroxy-3-iodophenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3970196
3-[(E)-(1-benzylindol-3-yl)methylideneamino]-8-bromo-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 6880783
3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione;N,N-dimethylformamide
CID 163330703
3-[(E)-anthracen-9-ylmethylideneamino]-8-methyl-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 6882767
3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 135650415

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-(2-hydroxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The IUPAC name of 3-[(Z)-(2-hydroxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione (CID 136865838) is 3-[(Z)-(2-hydroxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione.
What is the SMILES notation for 3-[(Z)-(2-hydroxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The canonical SMILES for 3-[(Z)-(2-hydroxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione is O=c1[nH]c2c([nH]c3ccccc32)c(=O)n1/N=C\c1ccccc1O.
What is the InChIKey of 3-[(Z)-(2-hydroxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The InChIKey is FROVWWJJFCESJK-NVMNQCDNSA-N. The full InChI is InChI=1S/C17H12N4O3/c22-13-8-4-1-5-10(13)9-18-21-16(23)15-14(20-17(21)24)11-6-2-3-7-12(11)19-15/h1-9,19,22H,(H,20,24)/b18-9-.
What are the key properties of 3-[(Z)-(2-hydroxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
3-[(Z)-(2-hydroxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione has a molecular weight of 320.31 g/mol, XLogP of 1.76, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-(2-hydroxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 136865838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).