2-benzylsulfanyl-4-(4-chlorophenyl)-6-phenylmethoxypyrimidine-5-carbonitrile

C25H18ClN3OS — CID 71525062

IUPAC2-benzylsulfanyl-4-(4-chlorophenyl)-6-phenylmethoxypyrimidine-5-carbonitrile
SMILESN#Cc1c(OCc2ccccc2)nc(SCc2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C25H18ClN3OS/c26-21-13-11-20(12-14-21)23-22(15-27)24(30-16-18-7-3-1-4-8-18)29-25(28-23)31-17-19-9-5-2-6-10-19/h1-14H,16-17H2
InChIKeyONYCLHQTWLSTKK-UHFFFAOYSA-N
MW443.96 g/mol
LogP6.54
Rot. Bonds7

About 2-benzylsulfanyl-4-(4-chlorophenyl)-6-phenylmethoxypyrimidine-5-carbonitrile

2-benzylsulfanyl-4-(4-chlorophenyl)-6-phenylmethoxypyrimidine-5-carbonitrile (PubChem CID 71525062) has the molecular formula C25H18ClN3OS and a molecular weight of 443.96 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-(4-chlorophenyl)-6-phenylmethoxypyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-4-(4-chlorophenyl)-6-phenylmethoxypyrimidine-5-carbonitrile
PubChem CID71525062
Molecular FormulaC25H18ClN3OS
Molecular Weight443.96 g/mol
Exact Mass443.09
IUPAC Name2-benzylsulfanyl-4-(4-chlorophenyl)-6-phenylmethoxypyrimidine-5-carbonitrile
SMILESN#Cc1c(OCc2ccccc2)nc(SCc2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C25H18ClN3OS/c26-21-13-11-20(12-14-21)23-22(15-27)24(30-16-18-7-3-1-4-8-18)29-25(28-23)31-17-19-9-5-2-6-10-19/h1-14H,16-17H2
InChIKeyONYCLHQTWLSTKK-UHFFFAOYSA-N
XLogP6.54
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.96
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-(4-chlorophenyl)-6-phenylmethoxypyrimidine-5-carbonitrile?
The IUPAC name of 2-benzylsulfanyl-4-(4-chlorophenyl)-6-phenylmethoxypyrimidine-5-carbonitrile (CID 71525062) is 2-benzylsulfanyl-4-(4-chlorophenyl)-6-phenylmethoxypyrimidine-5-carbonitrile.
What is the SMILES notation for 2-benzylsulfanyl-4-(4-chlorophenyl)-6-phenylmethoxypyrimidine-5-carbonitrile?
The canonical SMILES for 2-benzylsulfanyl-4-(4-chlorophenyl)-6-phenylmethoxypyrimidine-5-carbonitrile is N#Cc1c(OCc2ccccc2)nc(SCc2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-benzylsulfanyl-4-(4-chlorophenyl)-6-phenylmethoxypyrimidine-5-carbonitrile?
The InChIKey is ONYCLHQTWLSTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3OS/c26-21-13-11-20(12-14-21)23-22(15-27)24(30-16-18-7-3-1-4-8-18)29-25(28-23)31-17-19-9-5-2-6-10-19/h1-14H,16-17H2.
What are the key properties of 2-benzylsulfanyl-4-(4-chlorophenyl)-6-phenylmethoxypyrimidine-5-carbonitrile?
2-benzylsulfanyl-4-(4-chlorophenyl)-6-phenylmethoxypyrimidine-5-carbonitrile has a molecular weight of 443.96 g/mol, XLogP of 6.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-(4-chlorophenyl)-6-phenylmethoxypyrimidine-5-carbonitrile is sourced from PubChem (CID 71525062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).