4-(4-bromophenyl)sulfanyl-N-ethyl-5-fluoropyrimidin-2-amine

C12H11BrFN3S — CID 80893337

IUPAC4-(4-bromophenyl)sulfanyl-N-ethyl-5-fluoropyrimidin-2-amine
SMILESCCNc1ncc(F)c(Sc2ccc(Br)cc2)n1
InChIInChI=1S/C12H11BrFN3S/c1-2-15-12-16-7-10(14)11(17-12)18-9-5-3-8(13)4-6-9/h3-7H,2H2,1H3,(H,15,16,17)
InChIKeyWWKFFIHHVCQSGP-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.96
Rot. Bonds4

About 4-(4-bromophenyl)sulfanyl-N-ethyl-5-fluoropyrimidin-2-amine

4-(4-bromophenyl)sulfanyl-N-ethyl-5-fluoropyrimidin-2-amine (PubChem CID 80893337) has the molecular formula C12H11BrFN3S and a molecular weight of 328.21 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfanyl-N-ethyl-5-fluoropyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfanyl-N-ethyl-5-fluoropyrimidin-2-amine
PubChem CID80893337
Molecular FormulaC12H11BrFN3S
Molecular Weight328.21 g/mol
Exact Mass326.98
IUPAC Name4-(4-bromophenyl)sulfanyl-N-ethyl-5-fluoropyrimidin-2-amine
SMILESCCNc1ncc(F)c(Sc2ccc(Br)cc2)n1
InChIInChI=1S/C12H11BrFN3S/c1-2-15-12-16-7-10(14)11(17-12)18-9-5-3-8(13)4-6-9/h3-7H,2H2,1H3,(H,15,16,17)
InChIKeyWWKFFIHHVCQSGP-UHFFFAOYSA-N
XLogP3.96
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfanyl-N-ethyl-5-fluoropyrimidin-2-amine?
The IUPAC name of 4-(4-bromophenyl)sulfanyl-N-ethyl-5-fluoropyrimidin-2-amine (CID 80893337) is 4-(4-bromophenyl)sulfanyl-N-ethyl-5-fluoropyrimidin-2-amine.
What is the SMILES notation for 4-(4-bromophenyl)sulfanyl-N-ethyl-5-fluoropyrimidin-2-amine?
The canonical SMILES for 4-(4-bromophenyl)sulfanyl-N-ethyl-5-fluoropyrimidin-2-amine is CCNc1ncc(F)c(Sc2ccc(Br)cc2)n1.
What is the InChIKey of 4-(4-bromophenyl)sulfanyl-N-ethyl-5-fluoropyrimidin-2-amine?
The InChIKey is WWKFFIHHVCQSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3S/c1-2-15-12-16-7-10(14)11(17-12)18-9-5-3-8(13)4-6-9/h3-7H,2H2,1H3,(H,15,16,17).
What are the key properties of 4-(4-bromophenyl)sulfanyl-N-ethyl-5-fluoropyrimidin-2-amine?
4-(4-bromophenyl)sulfanyl-N-ethyl-5-fluoropyrimidin-2-amine has a molecular weight of 328.21 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfanyl-N-ethyl-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 80893337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).