4-chloro-2-[(4-chlorophenyl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile

C18H11Cl2N3S — CID 54578482

IUPAC4-chloro-2-[(4-chlorophenyl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile
SMILESN#Cc1c(Cl)nc(SCc2ccc(Cl)cc2)nc1-c1ccccc1
InChIInChI=1S/C18H11Cl2N3S/c19-14-8-6-12(7-9-14)11-24-18-22-16(13-4-2-1-3-5-13)15(10-21)17(20)23-18/h1-9H,11H2
InChIKeyZENLHXZUOJRZCR-UHFFFAOYSA-N
MW372.28 g/mol
LogP5.61
Rot. Bonds4

About 4-chloro-2-[(4-chlorophenyl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile

4-chloro-2-[(4-chlorophenyl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile (PubChem CID 54578482) has the molecular formula C18H11Cl2N3S and a molecular weight of 372.28 g/mol. Its IUPAC name is 4-chloro-2-[(4-chlorophenyl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-[(4-chlorophenyl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile
PubChem CID54578482
Molecular FormulaC18H11Cl2N3S
Molecular Weight372.28 g/mol
Exact Mass371.01
IUPAC Name4-chloro-2-[(4-chlorophenyl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile
SMILESN#Cc1c(Cl)nc(SCc2ccc(Cl)cc2)nc1-c1ccccc1
InChIInChI=1S/C18H11Cl2N3S/c19-14-8-6-12(7-9-14)11-24-18-22-16(13-4-2-1-3-5-13)15(10-21)17(20)23-18/h1-9H,11H2
InChIKeyZENLHXZUOJRZCR-UHFFFAOYSA-N
XLogP5.61
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.28
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 1480433
CID 1480433
CID 2017190
CID 2017190
CID 685828
CID 685828
CID 1475543
CID 1475543
CID 938205
CID 938205
CID 90654604
CID 90654604
CID 155530044
CID 155530044
CID 166626613
CID 166626613
CID 166630702
CID 166630702
CID 166632141
CID 166632141
CID 166633026
CID 166633026
CID 1488848
CID 1488848

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4-chlorophenyl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 4-chloro-2-[(4-chlorophenyl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile (CID 54578482) is 4-chloro-2-[(4-chlorophenyl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-[(4-chlorophenyl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-chloro-2-[(4-chlorophenyl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile is N#Cc1c(Cl)nc(SCc2ccc(Cl)cc2)nc1-c1ccccc1.
What is the InChIKey of 4-chloro-2-[(4-chlorophenyl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile?
The InChIKey is ZENLHXZUOJRZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2N3S/c19-14-8-6-12(7-9-14)11-24-18-22-16(13-4-2-1-3-5-13)15(10-21)17(20)23-18/h1-9H,11H2.
What are the key properties of 4-chloro-2-[(4-chlorophenyl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile?
4-chloro-2-[(4-chlorophenyl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile has a molecular weight of 372.28 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4-chlorophenyl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 54578482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).