2-[4-(4-bromophenyl)-6-(difluoromethyl)pyrimidin-2-yl]sulfanylethanamine

C13H12BrF2N3S — CID 19621436

IUPAC2-[4-(4-bromophenyl)-6-(difluoromethyl)pyrimidin-2-yl]sulfanylethanamine
SMILESNCCSc1nc(-c2ccc(Br)cc2)cc(C(F)F)n1
InChIInChI=1S/C13H12BrF2N3S/c14-9-3-1-8(2-4-9)10-7-11(12(15)16)19-13(18-10)20-6-5-17/h1-4,7,12H,5-6,17H2
InChIKeySJBUMJXZZMVVFV-UHFFFAOYSA-N
MW360.23 g/mol
LogP3.89
Rot. Bonds5

About 2-[4-(4-bromophenyl)-6-(difluoromethyl)pyrimidin-2-yl]sulfanylethanamine

2-[4-(4-bromophenyl)-6-(difluoromethyl)pyrimidin-2-yl]sulfanylethanamine (PubChem CID 19621436) has the molecular formula C13H12BrF2N3S and a molecular weight of 360.23 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)-6-(difluoromethyl)pyrimidin-2-yl]sulfanylethanamine.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)-6-(difluoromethyl)pyrimidin-2-yl]sulfanylethanamine
PubChem CID19621436
Molecular FormulaC13H12BrF2N3S
Molecular Weight360.23 g/mol
Exact Mass358.99
IUPAC Name2-[4-(4-bromophenyl)-6-(difluoromethyl)pyrimidin-2-yl]sulfanylethanamine
SMILESNCCSc1nc(-c2ccc(Br)cc2)cc(C(F)F)n1
InChIInChI=1S/C13H12BrF2N3S/c14-9-3-1-8(2-4-9)10-7-11(12(15)16)19-13(18-10)20-6-5-17/h1-4,7,12H,5-6,17H2
InChIKeySJBUMJXZZMVVFV-UHFFFAOYSA-N
XLogP3.89
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.23
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)-6-(difluoromethyl)pyrimidin-2-yl]sulfanylethanamine?
The IUPAC name of 2-[4-(4-bromophenyl)-6-(difluoromethyl)pyrimidin-2-yl]sulfanylethanamine (CID 19621436) is 2-[4-(4-bromophenyl)-6-(difluoromethyl)pyrimidin-2-yl]sulfanylethanamine.
What is the SMILES notation for 2-[4-(4-bromophenyl)-6-(difluoromethyl)pyrimidin-2-yl]sulfanylethanamine?
The canonical SMILES for 2-[4-(4-bromophenyl)-6-(difluoromethyl)pyrimidin-2-yl]sulfanylethanamine is NCCSc1nc(-c2ccc(Br)cc2)cc(C(F)F)n1.
What is the InChIKey of 2-[4-(4-bromophenyl)-6-(difluoromethyl)pyrimidin-2-yl]sulfanylethanamine?
The InChIKey is SJBUMJXZZMVVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2N3S/c14-9-3-1-8(2-4-9)10-7-11(12(15)16)19-13(18-10)20-6-5-17/h1-4,7,12H,5-6,17H2.
What are the key properties of 2-[4-(4-bromophenyl)-6-(difluoromethyl)pyrimidin-2-yl]sulfanylethanamine?
2-[4-(4-bromophenyl)-6-(difluoromethyl)pyrimidin-2-yl]sulfanylethanamine has a molecular weight of 360.23 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)-6-(difluoromethyl)pyrimidin-2-yl]sulfanylethanamine is sourced from PubChem (CID 19621436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).