3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione;N,N-dimethylformamide

C21H21N5O6 — CID 163330703

IUPAC3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione;N,N-dimethylformamide
SMILESCN(C)C=O.COc1ccc2[nH]c3c(=O)n(/N=C/c4ccc(O)cc4O)c(=O)[nH]c3c2c1
InChIInChI=1S/C18H14N4O5.C3H7NO/c1-27-11-4-5-13-12(7-11)15-16(20-13)17(25)22(18(26)21-15)19-8-9-2-3-10(23)6-14(9)24;1-4(2)3-5/h2-8,20,23-24H,1H3,(H,21,26);3H,1-2H3/b19-8+;
InChIKeyXJPZFVDTWPCFHV-BTSUEJIHSA-N
MW439.43 g/mol
LogP1.18
Rot. Bonds4

About 3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione;N,N-dimethylformamide

3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione;N,N-dimethylformamide (PubChem CID 163330703) has the molecular formula C21H21N5O6 and a molecular weight of 439.43 g/mol. Its IUPAC name is 3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione;N,N-dimethylformamide.

Molecular Properties

Compound Name3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione;N,N-dimethylformamide
PubChem CID163330703
Molecular FormulaC21H21N5O6
Molecular Weight439.43 g/mol
Exact Mass439.15
IUPAC Name3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione;N,N-dimethylformamide
SMILESCN(C)C=O.COc1ccc2[nH]c3c(=O)n(/N=C/c4ccc(O)cc4O)c(=O)[nH]c3c2c1
InChIInChI=1S/C18H14N4O5.C3H7NO/c1-27-11-4-5-13-12(7-11)15-16(20-13)17(25)22(18(26)21-15)19-8-9-2-3-10(23)6-14(9)24;1-4(2)3-5/h2-8,20,23-24H,1H3,(H,21,26);3H,1-2H3/b19-8+;
InChIKeyXJPZFVDTWPCFHV-BTSUEJIHSA-N
XLogP1.18
TPSA153.01 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 135613061
3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 135927635
3-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 136743215
3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 135650415
3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-7-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 135822221
3-[(Z)-(2-hydroxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 136865838
8-bromo-3-[(4-hydroxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 1419802
7-methoxy-3-[(Z)-pyridin-4-ylmethylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 5423993
3-[(2,4-dimethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 4302099
8-methoxy-3-[(Z)-[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 25425285
7-methoxy-3-[(E)-(4-octoxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 6868216
8-fluoro-3-[(E)-(4-fluorophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 6884054

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione;N,N-dimethylformamide?
The IUPAC name of 3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione;N,N-dimethylformamide (CID 163330703) is 3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione;N,N-dimethylformamide.
What is the SMILES notation for 3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione;N,N-dimethylformamide?
The canonical SMILES for 3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione;N,N-dimethylformamide is CN(C)C=O.COc1ccc2[nH]c3c(=O)n(/N=C/c4ccc(O)cc4O)c(=O)[nH]c3c2c1.
What is the InChIKey of 3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione;N,N-dimethylformamide?
The InChIKey is XJPZFVDTWPCFHV-BTSUEJIHSA-N. The full InChI is InChI=1S/C18H14N4O5.C3H7NO/c1-27-11-4-5-13-12(7-11)15-16(20-13)17(25)22(18(26)21-15)19-8-9-2-3-10(23)6-14(9)24;1-4(2)3-5/h2-8,20,23-24H,1H3,(H,21,26);3H,1-2H3/b19-8+;.
What are the key properties of 3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione;N,N-dimethylformamide?
3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione;N,N-dimethylformamide has a molecular weight of 439.43 g/mol, XLogP of 1.18, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione;N,N-dimethylformamide is sourced from PubChem (CID 163330703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).