6-[[1-(2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione

C27H20N4O5 — CID 4022001

IUPAC6-[[1-(2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
SMILESCc1cccc(-n2c(O)c(C=NN3C(=O)c4ccc5c6c(ccc(c46)C3=O)CC5)c(=O)[nH]c2=O)c1C
InChIInChI=1S/C27H20N4O5/c1-13-4-3-5-20(14(13)2)30-24(33)19(23(32)29-27(30)36)12-28-31-25(34)17-10-8-15-6-7-16-9-11-18(26(31)35)22(17)21(15)16/h3-5,8-12,33H,6-7H2,1-2H3,(H,29,32,36)
InChIKeyHLTFOSBMHZWTNM-UHFFFAOYSA-N
MW480.48 g/mol
LogP2.73
Rot. Bonds3

About 6-[[1-(2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione

6-[[1-(2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione (PubChem CID 4022001) has the molecular formula C27H20N4O5 and a molecular weight of 480.48 g/mol. Its IUPAC name is 6-[[1-(2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione.

Molecular Properties

Compound Name6-[[1-(2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
PubChem CID4022001
Molecular FormulaC27H20N4O5
Molecular Weight480.48 g/mol
Exact Mass480.14
IUPAC Name6-[[1-(2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
SMILESCc1cccc(-n2c(O)c(C=NN3C(=O)c4ccc5c6c(ccc(c46)C3=O)CC5)c(=O)[nH]c2=O)c1C
InChIInChI=1S/C27H20N4O5/c1-13-4-3-5-20(14(13)2)30-24(33)19(23(32)29-27(30)36)12-28-31-25(34)17-10-8-15-6-7-16-9-11-18(26(31)35)22(17)21(15)16/h3-5,8-12,33H,6-7H2,1-2H3,(H,29,32,36)
InChIKeyHLTFOSBMHZWTNM-UHFFFAOYSA-N
XLogP2.73
TPSA124.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[[1-(2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione with MolForge

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Related Compounds

6-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
CID 4528988
6-[[1-[4-(1-adamantyl)phenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
CID 137070163
1-(2,3-dimethylphenyl)-6-hydroxy-5-[(4-iodophenyl)iminomethyl]pyrimidine-2,4-dione
CID 135571552
2-[(E)-[1-(4-bromo-2-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 135432499
5-(benzyliminomethyl)-1-(2,3-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 1416482
2-[(E)-[1-(2-bromo-4,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-5-hydroxybenzo[de]isoquinoline-1,3-dione
CID 135432491
6-bromo-2-[(E)-[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione
CID 135481377
5-[(2,6-dimethylphenyl)iminomethyl]-6-hydroxy-1-naphthalen-1-ylpyrimidine-2,4-dione
CID 137073863
5-[(6-bromo-1,3-diethyl-2-oxobenzimidazol-5-yl)iminomethyl]-1-(2,3-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 137073886
5-[[6-(dimethylamino)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]-1-(2,3-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 137070492
2-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-5-hydroxybenzo[de]isoquinoline-1,3-dione
CID 4609786
6-[(E)-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
CID 135614637

Frequently Asked Questions

What is the IUPAC name of 6-[[1-(2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione?
The IUPAC name of 6-[[1-(2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione (CID 4022001) is 6-[[1-(2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione.
What is the SMILES notation for 6-[[1-(2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione?
The canonical SMILES for 6-[[1-(2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione is Cc1cccc(-n2c(O)c(C=NN3C(=O)c4ccc5c6c(ccc(c46)C3=O)CC5)c(=O)[nH]c2=O)c1C.
What is the InChIKey of 6-[[1-(2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione?
The InChIKey is HLTFOSBMHZWTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O5/c1-13-4-3-5-20(14(13)2)30-24(33)19(23(32)29-27(30)36)12-28-31-25(34)17-10-8-15-6-7-16-9-11-18(26(31)35)22(17)21(15)16/h3-5,8-12,33H,6-7H2,1-2H3,(H,29,32,36).
What are the key properties of 6-[[1-(2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione?
6-[[1-(2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione has a molecular weight of 480.48 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione is sourced from PubChem (CID 4022001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).