CID 88997482

C29H25B2N3O2 — CID 88997482

IUPAC—
SMILES[B]C([B])c1nc(CCC)c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n1-c1ccc(OC)cc1
InChIInChI=1S/C29H25B2N3O2/c1-3-6-26-25(17-19-9-11-20(12-10-19)24-8-5-4-7-21(24)18-32)29(35)34(28(33-26)27(30)31)22-13-15-23(36-2)16-14-22/h4-5,7-16,27H,3,6,17H2,1-2H3
InChIKeyRXCOPMOXJKSTPS-UHFFFAOYSA-N
MW469.16 g/mol
LogP4.66
Rot. Bonds8

About CID 88997482

CID 88997482 (PubChem CID 88997482) has the molecular formula C29H25B2N3O2 and a molecular weight of 469.16 g/mol.

Molecular Properties

Compound NameCID 88997482
PubChem CID88997482
Molecular FormulaC29H25B2N3O2
Molecular Weight469.16 g/mol
Exact Mass469.21
IUPAC Name—
SMILES[B]C([B])c1nc(CCC)c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n1-c1ccc(OC)cc1
InChIInChI=1S/C29H25B2N3O2/c1-3-6-26-25(17-19-9-11-20(12-10-19)24-8-5-4-7-21(24)18-32)29(35)34(28(33-26)27(30)31)22-13-15-23(36-2)16-14-22/h4-5,7-16,27H,3,6,17H2,1-2H3
InChIKeyRXCOPMOXJKSTPS-UHFFFAOYSA-N
XLogP4.66
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.16
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[2-methyl-6-oxo-1-(4-propan-2-yloxyphenyl)-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460266
2-[4-[[1-[4-(1-methoxy-2-methylpropan-2-yl)oxyphenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460699
2-[4-[(2-ethyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]benzonitrile
CID 57460356
2-[4-[[1-[4-(2-fluoroethoxy)phenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460376
2-[4-[[2-methyl-6-oxo-1-(4-propan-2-ylphenyl)-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460655
ethyl 2-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]propanoate
CID 143886495
2-[4-[[4-butyl-1-(4-ethoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460585
2-[4-[[4-butyl-1-(3-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460510
2-[4-[[2-(fluoromethyl)-1-[4-(4-hydroxycyclohexyl)oxyphenyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 70891792
2-[4-[[2-ethyl-1-[4-[4-(hydroxymethyl)cyclohexyl]oxyphenyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460879
2-fluoro-6-[4-[[1-(4-methoxyphenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 90698922
ethyl 1-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]cyclobutane-1-carboxylate
CID 57460924

Frequently Asked Questions

What is the IUPAC name of CID 88997482?
The IUPAC name of CID 88997482 (CID 88997482) is not available.
What is the SMILES notation for CID 88997482?
The canonical SMILES for CID 88997482 is [B]C([B])c1nc(CCC)c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n1-c1ccc(OC)cc1.
What is the InChIKey of CID 88997482?
The InChIKey is RXCOPMOXJKSTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25B2N3O2/c1-3-6-26-25(17-19-9-11-20(12-10-19)24-8-5-4-7-21(24)18-32)29(35)34(28(33-26)27(30)31)22-13-15-23(36-2)16-14-22/h4-5,7-16,27H,3,6,17H2,1-2H3.
What are the key properties of CID 88997482?
CID 88997482 has a molecular weight of 469.16 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88997482 is sourced from PubChem (CID 88997482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).