2-[4-[[1-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]methyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile

C35H42N4O2Si — CID 57460760

IUPAC2-[4-[[1-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]methyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
SMILESCCCc1nc(C)n(Cc2ccc(CO[Si](C)(C)C(C)(C)C)cn2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C35H42N4O2Si/c1-8-11-33-32(20-26-14-17-28(18-15-26)31-13-10-9-12-29(31)21-36)34(40)39(25(2)38-33)23-30-19-16-27(22-37-30)24-41-42(6,7)35(3,4)5/h9-10,12-19,22H,8,11,20,23-24H2,1-7H3
InChIKeyQCULVFCIPGEFII-UHFFFAOYSA-N
MW578.83 g/mol
LogP7.60
Rot. Bonds10

About 2-[4-[[1-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]methyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile

2-[4-[[1-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]methyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile (PubChem CID 57460760) has the molecular formula C35H42N4O2Si and a molecular weight of 578.83 g/mol. Its IUPAC name is 2-[4-[[1-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]methyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[1-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]methyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
PubChem CID57460760
Molecular FormulaC35H42N4O2Si
Molecular Weight578.83 g/mol
Exact Mass578.31
IUPAC Name2-[4-[[1-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]methyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
SMILESCCCc1nc(C)n(Cc2ccc(CO[Si](C)(C)C(C)(C)C)cn2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C35H42N4O2Si/c1-8-11-33-32(20-26-14-17-28(18-15-26)31-13-10-9-12-29(31)21-36)34(40)39(25(2)38-33)23-30-19-16-27(22-37-30)24-41-42(6,7)35(3,4)5/h9-10,12-19,22H,8,11,20,23-24H2,1-7H3
InChIKeyQCULVFCIPGEFII-UHFFFAOYSA-N
XLogP7.60
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.83
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]methyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[1-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]methyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile (CID 57460760) is 2-[4-[[1-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]methyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[1-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]methyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[1-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]methyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile is CCCc1nc(C)n(Cc2ccc(CO[Si](C)(C)C(C)(C)C)cn2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[[1-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]methyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile?
The InChIKey is QCULVFCIPGEFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4O2Si/c1-8-11-33-32(20-26-14-17-28(18-15-26)31-13-10-9-12-29(31)21-36)34(40)39(25(2)38-33)23-30-19-16-27(22-37-30)24-41-42(6,7)35(3,4)5/h9-10,12-19,22H,8,11,20,23-24H2,1-7H3.
What are the key properties of 2-[4-[[1-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]methyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile?
2-[4-[[1-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]methyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile has a molecular weight of 578.83 g/mol, XLogP of 7.60, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]methyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 57460760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).