[5-[1-(3-cyanato-5-isocyanato-4-methylphenyl)-3-(3,5-diisocyanato-4-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-3-isocyanato-2-methylphenyl] cyanate

C31H16N8O9 — CID 123449934

IUPAC[5-[1-(3-cyanato-5-isocyanato-4-methylphenyl)-3-(3,5-diisocyanato-4-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-3-isocyanato-2-methylphenyl] cyanate
SMILESCc1c(N=C=O)cc(-n2c(=O)c(-c3cc(N=C=O)c(C)c(OC#N)c3)c(O)n(-c3cc(N=C=O)c(C)c(OC#N)c3)c2=O)cc1N=C=O
InChIInChI=1S/C31H16N8O9/c1-16-23(35-13-41)6-20(7-24(16)36-14-42)38-29(44)28(19-4-22(34-12-40)17(2)26(5-19)47-10-32)30(45)39(31(38)46)21-8-25(37-15-43)18(3)27(9-21)48-11-33/h4-9,45H,1-3H3
InChIKeyURMJSIAKDGWURU-UHFFFAOYSA-N
MW644.52 g/mol
LogP3.88
Rot. Bonds9

About [5-[1-(3-cyanato-5-isocyanato-4-methylphenyl)-3-(3,5-diisocyanato-4-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-3-isocyanato-2-methylphenyl] cyanate

[5-[1-(3-cyanato-5-isocyanato-4-methylphenyl)-3-(3,5-diisocyanato-4-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-3-isocyanato-2-methylphenyl] cyanate (PubChem CID 123449934) has the molecular formula C31H16N8O9 and a molecular weight of 644.52 g/mol. Its IUPAC name is [5-[1-(3-cyanato-5-isocyanato-4-methylphenyl)-3-(3,5-diisocyanato-4-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-3-isocyanato-2-methylphenyl] cyanate.

Molecular Properties

Compound Name[5-[1-(3-cyanato-5-isocyanato-4-methylphenyl)-3-(3,5-diisocyanato-4-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-3-isocyanato-2-methylphenyl] cyanate
PubChem CID123449934
Molecular FormulaC31H16N8O9
Molecular Weight644.52 g/mol
Exact Mass644.10
IUPAC Name[5-[1-(3-cyanato-5-isocyanato-4-methylphenyl)-3-(3,5-diisocyanato-4-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-3-isocyanato-2-methylphenyl] cyanate
SMILESCc1c(N=C=O)cc(-n2c(=O)c(-c3cc(N=C=O)c(C)c(OC#N)c3)c(O)n(-c3cc(N=C=O)c(C)c(OC#N)c3)c2=O)cc1N=C=O
InChIInChI=1S/C31H16N8O9/c1-16-23(35-13-41)6-20(7-24(16)36-14-42)38-29(44)28(19-4-22(34-12-40)17(2)26(5-19)47-10-32)30(45)39(31(38)46)21-8-25(37-15-43)18(3)27(9-21)48-11-33/h4-9,45H,1-3H3
InChIKeyURMJSIAKDGWURU-UHFFFAOYSA-N
XLogP3.88
TPSA247.99 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.52
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[1-(3-cyanato-5-isocyanato-4-methylphenyl)-3-(3,5-diisocyanato-4-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-3-isocyanato-2-methylphenyl] cyanate?
The IUPAC name of [5-[1-(3-cyanato-5-isocyanato-4-methylphenyl)-3-(3,5-diisocyanato-4-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-3-isocyanato-2-methylphenyl] cyanate (CID 123449934) is [5-[1-(3-cyanato-5-isocyanato-4-methylphenyl)-3-(3,5-diisocyanato-4-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-3-isocyanato-2-methylphenyl] cyanate.
What is the SMILES notation for [5-[1-(3-cyanato-5-isocyanato-4-methylphenyl)-3-(3,5-diisocyanato-4-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-3-isocyanato-2-methylphenyl] cyanate?
The canonical SMILES for [5-[1-(3-cyanato-5-isocyanato-4-methylphenyl)-3-(3,5-diisocyanato-4-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-3-isocyanato-2-methylphenyl] cyanate is Cc1c(N=C=O)cc(-n2c(=O)c(-c3cc(N=C=O)c(C)c(OC#N)c3)c(O)n(-c3cc(N=C=O)c(C)c(OC#N)c3)c2=O)cc1N=C=O.
What is the InChIKey of [5-[1-(3-cyanato-5-isocyanato-4-methylphenyl)-3-(3,5-diisocyanato-4-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-3-isocyanato-2-methylphenyl] cyanate?
The InChIKey is URMJSIAKDGWURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H16N8O9/c1-16-23(35-13-41)6-20(7-24(16)36-14-42)38-29(44)28(19-4-22(34-12-40)17(2)26(5-19)47-10-32)30(45)39(31(38)46)21-8-25(37-15-43)18(3)27(9-21)48-11-33/h4-9,45H,1-3H3.
What are the key properties of [5-[1-(3-cyanato-5-isocyanato-4-methylphenyl)-3-(3,5-diisocyanato-4-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-3-isocyanato-2-methylphenyl] cyanate?
[5-[1-(3-cyanato-5-isocyanato-4-methylphenyl)-3-(3,5-diisocyanato-4-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-3-isocyanato-2-methylphenyl] cyanate has a molecular weight of 644.52 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-(3-cyanato-5-isocyanato-4-methylphenyl)-3-(3,5-diisocyanato-4-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-3-isocyanato-2-methylphenyl] cyanate is sourced from PubChem (CID 123449934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).