2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile

C19H14FN3OS2 — CID 10309435

IUPAC2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile
SMILESCSc1ccc(-n2c(-c3ccc(F)cc3)nc(SC)c(C#N)c2=O)cc1
InChIInChI=1S/C19H14FN3OS2/c1-25-15-9-7-14(8-10-15)23-17(12-3-5-13(20)6-4-12)22-18(26-2)16(11-21)19(23)24/h3-10H,1-2H3
InChIKeyUCILWYHXLAUHCY-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.35
Rot. Bonds4

About 2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile

2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile (PubChem CID 10309435) has the molecular formula C19H14FN3OS2 and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile
PubChem CID10309435
Molecular FormulaC19H14FN3OS2
Molecular Weight383.47 g/mol
Exact Mass383.06
IUPAC Name2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile
SMILESCSc1ccc(-n2c(-c3ccc(F)cc3)nc(SC)c(C#N)c2=O)cc1
InChIInChI=1S/C19H14FN3OS2/c1-25-15-9-7-14(8-10-15)23-17(12-3-5-13(20)6-4-12)22-18(26-2)16(11-21)19(23)24/h3-10H,1-2H3
InChIKeyUCILWYHXLAUHCY-UHFFFAOYSA-N
XLogP4.35
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile?
The IUPAC name of 2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile (CID 10309435) is 2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile?
The canonical SMILES for 2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile is CSc1ccc(-n2c(-c3ccc(F)cc3)nc(SC)c(C#N)c2=O)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile?
The InChIKey is UCILWYHXLAUHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3OS2/c1-25-15-9-7-14(8-10-15)23-17(12-3-5-13(20)6-4-12)22-18(26-2)16(11-21)19(23)24/h3-10H,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile?
2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile has a molecular weight of 383.47 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile is sourced from PubChem (CID 10309435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).