1-(4-bromophenyl)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylethanone

C19H15BrN2O2S — CID 3609782

IUPAC1-(4-bromophenyl)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylethanone
SMILESCOc1ccc(-c2ccnc(SCC(=O)c3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C19H15BrN2O2S/c1-24-16-8-4-13(5-9-16)17-10-11-21-19(22-17)25-12-18(23)14-2-6-15(20)7-3-14/h2-11H,12H2,1H3
InChIKeyYWLVCZANHNKSDY-UHFFFAOYSA-N
MW415.31 g/mol
LogP4.89
Rot. Bonds6

About 1-(4-bromophenyl)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylethanone

1-(4-bromophenyl)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylethanone (PubChem CID 3609782) has the molecular formula C19H15BrN2O2S and a molecular weight of 415.31 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylethanone
PubChem CID3609782
Molecular FormulaC19H15BrN2O2S
Molecular Weight415.31 g/mol
Exact Mass414.00
IUPAC Name1-(4-bromophenyl)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylethanone
SMILESCOc1ccc(-c2ccnc(SCC(=O)c3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C19H15BrN2O2S/c1-24-16-8-4-13(5-9-16)17-10-11-21-19(22-17)25-12-18(23)14-2-6-15(20)7-3-14/h2-11H,12H2,1H3
InChIKeyYWLVCZANHNKSDY-UHFFFAOYSA-N
XLogP4.89
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.31
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylethanone (CID 3609782) is 1-(4-bromophenyl)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylethanone is COc1ccc(-c2ccnc(SCC(=O)c3ccc(Br)cc3)n2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylethanone?
The InChIKey is YWLVCZANHNKSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O2S/c1-24-16-8-4-13(5-9-16)17-10-11-21-19(22-17)25-12-18(23)14-2-6-15(20)7-3-14/h2-11H,12H2,1H3.
What are the key properties of 1-(4-bromophenyl)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylethanone?
1-(4-bromophenyl)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylethanone has a molecular weight of 415.31 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylethanone is sourced from PubChem (CID 3609782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).