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

C19H13ClFN3S — CID 2810736

IUPAC4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-2-phenylpyrimidine-5-carbonitrile
SMILESCc1nc(-c2ccccc2)nc(SCc2c(F)cccc2Cl)c1C#N
InChIInChI=1S/C19H13ClFN3S/c1-12-14(10-22)19(24-18(23-12)13-6-3-2-4-7-13)25-11-15-16(20)8-5-9-17(15)21/h2-9H,11H2,1H3
InChIKeyKHPMJTCGFPNXOB-UHFFFAOYSA-N
MW369.85 g/mol
LogP5.41
Rot. Bonds4

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

4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-2-phenylpyrimidine-5-carbonitrile (PubChem CID 2810736) has the molecular formula C19H13ClFN3S and a molecular weight of 369.85 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-2-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-2-phenylpyrimidine-5-carbonitrile
PubChem CID2810736
Molecular FormulaC19H13ClFN3S
Molecular Weight369.85 g/mol
Exact Mass369.05
IUPAC Name4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-2-phenylpyrimidine-5-carbonitrile
SMILESCc1nc(-c2ccccc2)nc(SCc2c(F)cccc2Cl)c1C#N
InChIInChI=1S/C19H13ClFN3S/c1-12-14(10-22)19(24-18(23-12)13-6-3-2-4-7-13)25-11-15-16(20)8-5-9-17(15)21/h2-9H,11H2,1H3
InChIKeyKHPMJTCGFPNXOB-UHFFFAOYSA-N
XLogP5.41
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.85
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-2-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-2-phenylpyrimidine-5-carbonitrile (CID 2810736) is 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-2-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-2-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-2-phenylpyrimidine-5-carbonitrile is Cc1nc(-c2ccccc2)nc(SCc2c(F)cccc2Cl)c1C#N.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-2-phenylpyrimidine-5-carbonitrile?
The InChIKey is KHPMJTCGFPNXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3S/c1-12-14(10-22)19(24-18(23-12)13-6-3-2-4-7-13)25-11-15-16(20)8-5-9-17(15)21/h2-9H,11H2,1H3.
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-2-phenylpyrimidine-5-carbonitrile?
4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-2-phenylpyrimidine-5-carbonitrile has a molecular weight of 369.85 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-2-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 2810736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).