2-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)sulfanyl-6-phenylpyrimidine-5-carbonitrile

C25H18ClN3S2 — CID 54768715

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)sulfanyl-6-phenylpyrimidine-5-carbonitrile
SMILESCc1cccc(Sc2nc(SCc3ccc(Cl)cc3)nc(-c3ccccc3)c2C#N)c1
InChIInChI=1S/C25H18ClN3S2/c1-17-6-5-9-21(14-17)31-24-22(15-27)23(19-7-3-2-4-8-19)28-25(29-24)30-16-18-10-12-20(26)13-11-18/h2-14H,16H2,1H3
InChIKeyUCDIRPFNOTZQJW-UHFFFAOYSA-N
MW460.03 g/mol
LogP7.42
Rot. Bonds6

About 2-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)sulfanyl-6-phenylpyrimidine-5-carbonitrile

2-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)sulfanyl-6-phenylpyrimidine-5-carbonitrile (PubChem CID 54768715) has the molecular formula C25H18ClN3S2 and a molecular weight of 460.03 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)sulfanyl-6-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)sulfanyl-6-phenylpyrimidine-5-carbonitrile
PubChem CID54768715
Molecular FormulaC25H18ClN3S2
Molecular Weight460.03 g/mol
Exact Mass459.06
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)sulfanyl-6-phenylpyrimidine-5-carbonitrile
SMILESCc1cccc(Sc2nc(SCc3ccc(Cl)cc3)nc(-c3ccccc3)c2C#N)c1
InChIInChI=1S/C25H18ClN3S2/c1-17-6-5-9-21(14-17)31-24-22(15-27)23(19-7-3-2-4-8-19)28-25(29-24)30-16-18-10-12-20(26)13-11-18/h2-14H,16H2,1H3
InChIKeyUCDIRPFNOTZQJW-UHFFFAOYSA-N
XLogP7.42
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.03
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)sulfanyl-6-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)sulfanyl-6-phenylpyrimidine-5-carbonitrile (CID 54768715) is 2-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)sulfanyl-6-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)sulfanyl-6-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)sulfanyl-6-phenylpyrimidine-5-carbonitrile is Cc1cccc(Sc2nc(SCc3ccc(Cl)cc3)nc(-c3ccccc3)c2C#N)c1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)sulfanyl-6-phenylpyrimidine-5-carbonitrile?
The InChIKey is UCDIRPFNOTZQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3S2/c1-17-6-5-9-21(14-17)31-24-22(15-27)23(19-7-3-2-4-8-19)28-25(29-24)30-16-18-10-12-20(26)13-11-18/h2-14H,16H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)sulfanyl-6-phenylpyrimidine-5-carbonitrile?
2-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)sulfanyl-6-phenylpyrimidine-5-carbonitrile has a molecular weight of 460.03 g/mol, XLogP of 7.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)sulfanyl-6-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 54768715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).