2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-propyl-1-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]pyrimidine

C30H28F4N2S — CID 142080950

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-propyl-1-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]pyrimidine
SMILESC=C1N=C(SCc2ccc(F)cc2)N(CCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C=C1CCC
InChIInChI=1S/C30H28F4N2S/c1-3-4-26-19-36(29(35-21(26)2)37-20-23-7-15-28(31)16-8-23)18-17-22-5-9-24(10-6-22)25-11-13-27(14-12-25)30(32,33)34/h5-16,19H,2-4,17-18,20H2,1H3
InChIKeyDMRSXKQQNCUBNS-UHFFFAOYSA-N
MW524.63 g/mol
LogP8.86
Rot. Bonds8

About 2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-propyl-1-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]pyrimidine

2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-propyl-1-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]pyrimidine (PubChem CID 142080950) has the molecular formula C30H28F4N2S and a molecular weight of 524.63 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-propyl-1-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]pyrimidine.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-propyl-1-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]pyrimidine
PubChem CID142080950
Molecular FormulaC30H28F4N2S
Molecular Weight524.63 g/mol
Exact Mass524.19
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-propyl-1-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]pyrimidine
SMILESC=C1N=C(SCc2ccc(F)cc2)N(CCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C=C1CCC
InChIInChI=1S/C30H28F4N2S/c1-3-4-26-19-36(29(35-21(26)2)37-20-23-7-15-28(31)16-8-23)18-17-22-5-9-24(10-6-22)25-11-13-27(14-12-25)30(32,33)34/h5-16,19H,2-4,17-18,20H2,1H3
InChIKeyDMRSXKQQNCUBNS-UHFFFAOYSA-N
XLogP8.86
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.63
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-propyl-1-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]pyrimidine?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-propyl-1-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]pyrimidine (CID 142080950) is 2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-propyl-1-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]pyrimidine.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-propyl-1-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]pyrimidine?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-propyl-1-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]pyrimidine is C=C1N=C(SCc2ccc(F)cc2)N(CCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C=C1CCC.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-propyl-1-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]pyrimidine?
The InChIKey is DMRSXKQQNCUBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N2S/c1-3-4-26-19-36(29(35-21(26)2)37-20-23-7-15-28(31)16-8-23)18-17-22-5-9-24(10-6-22)25-11-13-27(14-12-25)30(32,33)34/h5-16,19H,2-4,17-18,20H2,1H3.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-propyl-1-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]pyrimidine?
2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-propyl-1-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]pyrimidine has a molecular weight of 524.63 g/mol, XLogP of 8.86, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-4-methylidene-5-propyl-1-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]pyrimidine is sourced from PubChem (CID 142080950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).