2-[4-[(2-ethylsulfanyl-6-methyl-4-oxo-5-phenylpyrimidin-1-yl)methyl]phenyl]benzonitrile

C27H23N3OS — CID 68877634

IUPAC2-[4-[(2-ethylsulfanyl-6-methyl-4-oxo-5-phenylpyrimidin-1-yl)methyl]phenyl]benzonitrile
SMILESCCSc1nc(=O)c(-c2ccccc2)c(C)n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C27H23N3OS/c1-3-32-27-29-26(31)25(22-9-5-4-6-10-22)19(2)30(27)18-20-13-15-21(16-14-20)24-12-8-7-11-23(24)17-28/h4-16H,3,18H2,1-2H3
InChIKeyNYGTVSXEAMBEKU-UHFFFAOYSA-N
MW437.57 g/mol
LogP5.92
Rot. Bonds6

About 2-[4-[(2-ethylsulfanyl-6-methyl-4-oxo-5-phenylpyrimidin-1-yl)methyl]phenyl]benzonitrile

2-[4-[(2-ethylsulfanyl-6-methyl-4-oxo-5-phenylpyrimidin-1-yl)methyl]phenyl]benzonitrile (PubChem CID 68877634) has the molecular formula C27H23N3OS and a molecular weight of 437.57 g/mol. Its IUPAC name is 2-[4-[(2-ethylsulfanyl-6-methyl-4-oxo-5-phenylpyrimidin-1-yl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(2-ethylsulfanyl-6-methyl-4-oxo-5-phenylpyrimidin-1-yl)methyl]phenyl]benzonitrile
PubChem CID68877634
Molecular FormulaC27H23N3OS
Molecular Weight437.57 g/mol
Exact Mass437.16
IUPAC Name2-[4-[(2-ethylsulfanyl-6-methyl-4-oxo-5-phenylpyrimidin-1-yl)methyl]phenyl]benzonitrile
SMILESCCSc1nc(=O)c(-c2ccccc2)c(C)n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C27H23N3OS/c1-3-32-27-29-26(31)25(22-9-5-4-6-10-22)19(2)30(27)18-20-13-15-21(16-14-20)24-12-8-7-11-23(24)17-28/h4-16H,3,18H2,1-2H3
InChIKeyNYGTVSXEAMBEKU-UHFFFAOYSA-N
XLogP5.92
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.57
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-ethylsulfanyl-6-methyl-4-oxo-5-phenylpyrimidin-1-yl)methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(2-ethylsulfanyl-6-methyl-4-oxo-5-phenylpyrimidin-1-yl)methyl]phenyl]benzonitrile (CID 68877634) is 2-[4-[(2-ethylsulfanyl-6-methyl-4-oxo-5-phenylpyrimidin-1-yl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(2-ethylsulfanyl-6-methyl-4-oxo-5-phenylpyrimidin-1-yl)methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(2-ethylsulfanyl-6-methyl-4-oxo-5-phenylpyrimidin-1-yl)methyl]phenyl]benzonitrile is CCSc1nc(=O)c(-c2ccccc2)c(C)n1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[(2-ethylsulfanyl-6-methyl-4-oxo-5-phenylpyrimidin-1-yl)methyl]phenyl]benzonitrile?
The InChIKey is NYGTVSXEAMBEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3OS/c1-3-32-27-29-26(31)25(22-9-5-4-6-10-22)19(2)30(27)18-20-13-15-21(16-14-20)24-12-8-7-11-23(24)17-28/h4-16H,3,18H2,1-2H3.
What are the key properties of 2-[4-[(2-ethylsulfanyl-6-methyl-4-oxo-5-phenylpyrimidin-1-yl)methyl]phenyl]benzonitrile?
2-[4-[(2-ethylsulfanyl-6-methyl-4-oxo-5-phenylpyrimidin-1-yl)methyl]phenyl]benzonitrile has a molecular weight of 437.57 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-ethylsulfanyl-6-methyl-4-oxo-5-phenylpyrimidin-1-yl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 68877634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).