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

C26H22N4OS — CID 71524930

IUPAC4-(benzylamino)-2-benzylsulfanyl-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(SCc3ccccc3)nc(NCc3ccccc3)c2C#N)cc1
InChIInChI=1S/C26H22N4OS/c1-31-22-14-12-21(13-15-22)24-23(16-27)25(28-17-19-8-4-2-5-9-19)30-26(29-24)32-18-20-10-6-3-7-11-20/h2-15H,17-18H2,1H3,(H,28,29,30)
InChIKeyKNHJVEIZQFROKQ-UHFFFAOYSA-N
MW438.56 g/mol
LogP5.93
Rot. Bonds8

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

4-(benzylamino)-2-benzylsulfanyl-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 71524930) has the molecular formula C26H22N4OS and a molecular weight of 438.56 g/mol. Its IUPAC name is 4-(benzylamino)-2-benzylsulfanyl-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(benzylamino)-2-benzylsulfanyl-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile
PubChem CID71524930
Molecular FormulaC26H22N4OS
Molecular Weight438.56 g/mol
Exact Mass438.15
IUPAC Name4-(benzylamino)-2-benzylsulfanyl-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(SCc3ccccc3)nc(NCc3ccccc3)c2C#N)cc1
InChIInChI=1S/C26H22N4OS/c1-31-22-14-12-21(13-15-22)24-23(16-27)25(28-17-19-8-4-2-5-9-19)30-26(29-24)32-18-20-10-6-3-7-11-20/h2-15H,17-18H2,1H3,(H,28,29,30)
InChIKeyKNHJVEIZQFROKQ-UHFFFAOYSA-N
XLogP5.93
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-2-benzylsulfanyl-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-(benzylamino)-2-benzylsulfanyl-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile (CID 71524930) is 4-(benzylamino)-2-benzylsulfanyl-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(benzylamino)-2-benzylsulfanyl-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(benzylamino)-2-benzylsulfanyl-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile is COc1ccc(-c2nc(SCc3ccccc3)nc(NCc3ccccc3)c2C#N)cc1.
What is the InChIKey of 4-(benzylamino)-2-benzylsulfanyl-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile?
The InChIKey is KNHJVEIZQFROKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4OS/c1-31-22-14-12-21(13-15-22)24-23(16-27)25(28-17-19-8-4-2-5-9-19)30-26(29-24)32-18-20-10-6-3-7-11-20/h2-15H,17-18H2,1H3,(H,28,29,30).
What are the key properties of 4-(benzylamino)-2-benzylsulfanyl-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile?
4-(benzylamino)-2-benzylsulfanyl-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 438.56 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-2-benzylsulfanyl-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 71524930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).