2-benzylsulfanyl-4-(4-methoxyphenyl)-6-thiomorpholin-4-ylpyrimidine-5-carbonitrile

C23H22N4OS2 — CID 71524973

IUPAC2-benzylsulfanyl-4-(4-methoxyphenyl)-6-thiomorpholin-4-ylpyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(SCc3ccccc3)nc(N3CCSCC3)c2C#N)cc1
InChIInChI=1S/C23H22N4OS2/c1-28-19-9-7-18(8-10-19)21-20(15-24)22(27-11-13-29-14-12-27)26-23(25-21)30-16-17-5-3-2-4-6-17/h2-10H,11-14,16H2,1H3
InChIKeyAKBWTRHCXVBPIQ-UHFFFAOYSA-N
MW434.59 g/mol
LogP4.87
Rot. Bonds6

About 2-benzylsulfanyl-4-(4-methoxyphenyl)-6-thiomorpholin-4-ylpyrimidine-5-carbonitrile

2-benzylsulfanyl-4-(4-methoxyphenyl)-6-thiomorpholin-4-ylpyrimidine-5-carbonitrile (PubChem CID 71524973) has the molecular formula C23H22N4OS2 and a molecular weight of 434.59 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-(4-methoxyphenyl)-6-thiomorpholin-4-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-4-(4-methoxyphenyl)-6-thiomorpholin-4-ylpyrimidine-5-carbonitrile
PubChem CID71524973
Molecular FormulaC23H22N4OS2
Molecular Weight434.59 g/mol
Exact Mass434.12
IUPAC Name2-benzylsulfanyl-4-(4-methoxyphenyl)-6-thiomorpholin-4-ylpyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(SCc3ccccc3)nc(N3CCSCC3)c2C#N)cc1
InChIInChI=1S/C23H22N4OS2/c1-28-19-9-7-18(8-10-19)21-20(15-24)22(27-11-13-29-14-12-27)26-23(25-21)30-16-17-5-3-2-4-6-17/h2-10H,11-14,16H2,1H3
InChIKeyAKBWTRHCXVBPIQ-UHFFFAOYSA-N
XLogP4.87
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.59
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-(4-methoxyphenyl)-6-thiomorpholin-4-ylpyrimidine-5-carbonitrile?
The IUPAC name of 2-benzylsulfanyl-4-(4-methoxyphenyl)-6-thiomorpholin-4-ylpyrimidine-5-carbonitrile (CID 71524973) is 2-benzylsulfanyl-4-(4-methoxyphenyl)-6-thiomorpholin-4-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-benzylsulfanyl-4-(4-methoxyphenyl)-6-thiomorpholin-4-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-benzylsulfanyl-4-(4-methoxyphenyl)-6-thiomorpholin-4-ylpyrimidine-5-carbonitrile is COc1ccc(-c2nc(SCc3ccccc3)nc(N3CCSCC3)c2C#N)cc1.
What is the InChIKey of 2-benzylsulfanyl-4-(4-methoxyphenyl)-6-thiomorpholin-4-ylpyrimidine-5-carbonitrile?
The InChIKey is AKBWTRHCXVBPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS2/c1-28-19-9-7-18(8-10-19)21-20(15-24)22(27-11-13-29-14-12-27)26-23(25-21)30-16-17-5-3-2-4-6-17/h2-10H,11-14,16H2,1H3.
What are the key properties of 2-benzylsulfanyl-4-(4-methoxyphenyl)-6-thiomorpholin-4-ylpyrimidine-5-carbonitrile?
2-benzylsulfanyl-4-(4-methoxyphenyl)-6-thiomorpholin-4-ylpyrimidine-5-carbonitrile has a molecular weight of 434.59 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-(4-methoxyphenyl)-6-thiomorpholin-4-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 71524973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).