2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(thiophen-2-ylmethylamino)pyrimidine-5-carbonitrile

C24H20N4OS2 — CID 71524929

IUPAC2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(thiophen-2-ylmethylamino)pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(SCc3ccccc3)nc(NCc3cccs3)c2C#N)cc1
InChIInChI=1S/C24H20N4OS2/c1-29-19-11-9-18(10-12-19)22-21(14-25)23(26-15-20-8-5-13-30-20)28-24(27-22)31-16-17-6-3-2-4-7-17/h2-13H,15-16H2,1H3,(H,26,27,28)
InChIKeyOSGOCHKKEUZSRA-UHFFFAOYSA-N
MW444.59 g/mol
LogP5.99
Rot. Bonds8

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

2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(thiophen-2-ylmethylamino)pyrimidine-5-carbonitrile (PubChem CID 71524929) has the molecular formula C24H20N4OS2 and a molecular weight of 444.59 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(thiophen-2-ylmethylamino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(thiophen-2-ylmethylamino)pyrimidine-5-carbonitrile
PubChem CID71524929
Molecular FormulaC24H20N4OS2
Molecular Weight444.59 g/mol
Exact Mass444.11
IUPAC Name2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(thiophen-2-ylmethylamino)pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(SCc3ccccc3)nc(NCc3cccs3)c2C#N)cc1
InChIInChI=1S/C24H20N4OS2/c1-29-19-11-9-18(10-12-19)22-21(14-25)23(26-15-20-8-5-13-30-20)28-24(27-22)31-16-17-6-3-2-4-7-17/h2-13H,15-16H2,1H3,(H,26,27,28)
InChIKeyOSGOCHKKEUZSRA-UHFFFAOYSA-N
XLogP5.99
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.59
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(thiophen-2-ylmethylamino)pyrimidine-5-carbonitrile?
The IUPAC name of 2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(thiophen-2-ylmethylamino)pyrimidine-5-carbonitrile (CID 71524929) is 2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(thiophen-2-ylmethylamino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(thiophen-2-ylmethylamino)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(thiophen-2-ylmethylamino)pyrimidine-5-carbonitrile is COc1ccc(-c2nc(SCc3ccccc3)nc(NCc3cccs3)c2C#N)cc1.
What is the InChIKey of 2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(thiophen-2-ylmethylamino)pyrimidine-5-carbonitrile?
The InChIKey is OSGOCHKKEUZSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4OS2/c1-29-19-11-9-18(10-12-19)22-21(14-25)23(26-15-20-8-5-13-30-20)28-24(27-22)31-16-17-6-3-2-4-7-17/h2-13H,15-16H2,1H3,(H,26,27,28).
What are the key properties of 2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(thiophen-2-ylmethylamino)pyrimidine-5-carbonitrile?
2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(thiophen-2-ylmethylamino)pyrimidine-5-carbonitrile has a molecular weight of 444.59 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(thiophen-2-ylmethylamino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 71524929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).