4-tert-butyl-6-chloro-2-[(4-fluorophenyl)sulfanylmethyl]pyrimidine

C15H16ClFN2S — CID 66073230

IUPAC4-tert-butyl-6-chloro-2-[(4-fluorophenyl)sulfanylmethyl]pyrimidine
SMILESCC(C)(C)c1cc(Cl)nc(CSc2ccc(F)cc2)n1
InChIInChI=1S/C15H16ClFN2S/c1-15(2,3)12-8-13(16)19-14(18-12)9-20-11-6-4-10(17)5-7-11/h4-8H,9H2,1-3H3
InChIKeyPGOKNKRDNHMALB-UHFFFAOYSA-N
MW310.83 g/mol
LogP4.86
Rot. Bonds3

About 4-tert-butyl-6-chloro-2-[(4-fluorophenyl)sulfanylmethyl]pyrimidine

4-tert-butyl-6-chloro-2-[(4-fluorophenyl)sulfanylmethyl]pyrimidine (PubChem CID 66073230) has the molecular formula C15H16ClFN2S and a molecular weight of 310.83 g/mol. Its IUPAC name is 4-tert-butyl-6-chloro-2-[(4-fluorophenyl)sulfanylmethyl]pyrimidine.

Molecular Properties

Compound Name4-tert-butyl-6-chloro-2-[(4-fluorophenyl)sulfanylmethyl]pyrimidine
PubChem CID66073230
Molecular FormulaC15H16ClFN2S
Molecular Weight310.83 g/mol
Exact Mass310.07
IUPAC Name4-tert-butyl-6-chloro-2-[(4-fluorophenyl)sulfanylmethyl]pyrimidine
SMILESCC(C)(C)c1cc(Cl)nc(CSc2ccc(F)cc2)n1
InChIInChI=1S/C15H16ClFN2S/c1-15(2,3)12-8-13(16)19-14(18-12)9-20-11-6-4-10(17)5-7-11/h4-8H,9H2,1-3H3
InChIKeyPGOKNKRDNHMALB-UHFFFAOYSA-N
XLogP4.86
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-chloro-2-[(4-fluorophenyl)sulfanylmethyl]pyrimidine?
The IUPAC name of 4-tert-butyl-6-chloro-2-[(4-fluorophenyl)sulfanylmethyl]pyrimidine (CID 66073230) is 4-tert-butyl-6-chloro-2-[(4-fluorophenyl)sulfanylmethyl]pyrimidine.
What is the SMILES notation for 4-tert-butyl-6-chloro-2-[(4-fluorophenyl)sulfanylmethyl]pyrimidine?
The canonical SMILES for 4-tert-butyl-6-chloro-2-[(4-fluorophenyl)sulfanylmethyl]pyrimidine is CC(C)(C)c1cc(Cl)nc(CSc2ccc(F)cc2)n1.
What is the InChIKey of 4-tert-butyl-6-chloro-2-[(4-fluorophenyl)sulfanylmethyl]pyrimidine?
The InChIKey is PGOKNKRDNHMALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2S/c1-15(2,3)12-8-13(16)19-14(18-12)9-20-11-6-4-10(17)5-7-11/h4-8H,9H2,1-3H3.
What are the key properties of 4-tert-butyl-6-chloro-2-[(4-fluorophenyl)sulfanylmethyl]pyrimidine?
4-tert-butyl-6-chloro-2-[(4-fluorophenyl)sulfanylmethyl]pyrimidine has a molecular weight of 310.83 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-chloro-2-[(4-fluorophenyl)sulfanylmethyl]pyrimidine is sourced from PubChem (CID 66073230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).