2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(2-phenylethylamino)pyrimidine-5-carbonitrile

C27H24N4OS — CID 71524931

IUPAC2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(2-phenylethylamino)pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(SCc3ccccc3)nc(NCCc3ccccc3)c2C#N)cc1
InChIInChI=1S/C27H24N4OS/c1-32-23-14-12-22(13-15-23)25-24(18-28)26(29-17-16-20-8-4-2-5-9-20)31-27(30-25)33-19-21-10-6-3-7-11-21/h2-15H,16-17,19H2,1H3,(H,29,30,31)
InChIKeySGVOKHISJNRGKJ-UHFFFAOYSA-N
MW452.58 g/mol
LogP5.97
Rot. Bonds9

About 2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(2-phenylethylamino)pyrimidine-5-carbonitrile

2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(2-phenylethylamino)pyrimidine-5-carbonitrile (PubChem CID 71524931) has the molecular formula C27H24N4OS and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(2-phenylethylamino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(2-phenylethylamino)pyrimidine-5-carbonitrile
PubChem CID71524931
Molecular FormulaC27H24N4OS
Molecular Weight452.58 g/mol
Exact Mass452.17
IUPAC Name2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(2-phenylethylamino)pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(SCc3ccccc3)nc(NCCc3ccccc3)c2C#N)cc1
InChIInChI=1S/C27H24N4OS/c1-32-23-14-12-22(13-15-23)25-24(18-28)26(29-17-16-20-8-4-2-5-9-20)31-27(30-25)33-19-21-10-6-3-7-11-21/h2-15H,16-17,19H2,1H3,(H,29,30,31)
InChIKeySGVOKHISJNRGKJ-UHFFFAOYSA-N
XLogP5.97
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(2-phenylethylamino)pyrimidine-5-carbonitrile?
The IUPAC name of 2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(2-phenylethylamino)pyrimidine-5-carbonitrile (CID 71524931) is 2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(2-phenylethylamino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(2-phenylethylamino)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(2-phenylethylamino)pyrimidine-5-carbonitrile is COc1ccc(-c2nc(SCc3ccccc3)nc(NCCc3ccccc3)c2C#N)cc1.
What is the InChIKey of 2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(2-phenylethylamino)pyrimidine-5-carbonitrile?
The InChIKey is SGVOKHISJNRGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4OS/c1-32-23-14-12-22(13-15-23)25-24(18-28)26(29-17-16-20-8-4-2-5-9-20)31-27(30-25)33-19-21-10-6-3-7-11-21/h2-15H,16-17,19H2,1H3,(H,29,30,31).
What are the key properties of 2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(2-phenylethylamino)pyrimidine-5-carbonitrile?
2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(2-phenylethylamino)pyrimidine-5-carbonitrile has a molecular weight of 452.58 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(2-phenylethylamino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 71524931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).