1-(4-bromophenyl)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-5-[(4-chlorophenyl)methyl]-6-methylpyrimidin-2-yl]sulfanylethanone

C27H20BrCl2FN2O2S — CID 44891154

IUPAC1-(4-bromophenyl)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-5-[(4-chlorophenyl)methyl]-6-methylpyrimidin-2-yl]sulfanylethanone
SMILESCc1nc(SCC(=O)c2ccc(Br)cc2)nc(OCc2c(F)cccc2Cl)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C27H20BrCl2FN2O2S/c1-16-21(13-17-5-11-20(29)12-6-17)26(35-14-22-23(30)3-2-4-24(22)31)33-27(32-16)36-15-25(34)18-7-9-19(28)10-8-18/h2-12H,13-15H2,1H3
InChIKeyMNRIJCLFBRBJNR-UHFFFAOYSA-N
MW606.34 g/mol
LogP8.14
Rot. Bonds9

About 1-(4-bromophenyl)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-5-[(4-chlorophenyl)methyl]-6-methylpyrimidin-2-yl]sulfanylethanone

1-(4-bromophenyl)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-5-[(4-chlorophenyl)methyl]-6-methylpyrimidin-2-yl]sulfanylethanone (PubChem CID 44891154) has the molecular formula C27H20BrCl2FN2O2S and a molecular weight of 606.34 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-5-[(4-chlorophenyl)methyl]-6-methylpyrimidin-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-5-[(4-chlorophenyl)methyl]-6-methylpyrimidin-2-yl]sulfanylethanone
PubChem CID44891154
Molecular FormulaC27H20BrCl2FN2O2S
Molecular Weight606.34 g/mol
Exact Mass603.98
IUPAC Name1-(4-bromophenyl)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-5-[(4-chlorophenyl)methyl]-6-methylpyrimidin-2-yl]sulfanylethanone
SMILESCc1nc(SCC(=O)c2ccc(Br)cc2)nc(OCc2c(F)cccc2Cl)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C27H20BrCl2FN2O2S/c1-16-21(13-17-5-11-20(29)12-6-17)26(35-14-22-23(30)3-2-4-24(22)31)33-27(32-16)36-15-25(34)18-7-9-19(28)10-8-18/h2-12H,13-15H2,1H3
InChIKeyMNRIJCLFBRBJNR-UHFFFAOYSA-N
XLogP8.14
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.34
LogP ≤ 58.14
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-[(2-chloro-6-fluorophenyl)methoxy]-5-[(4-chlorophenyl)methyl]-6-methylpyrimidin-2-yl]sulfanylethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-5-[(4-chlorophenyl)methyl]-6-methylpyrimidin-2-yl]sulfanylethanone (CID 44891154) is 1-(4-bromophenyl)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-5-[(4-chlorophenyl)methyl]-6-methylpyrimidin-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-5-[(4-chlorophenyl)methyl]-6-methylpyrimidin-2-yl]sulfanylethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-5-[(4-chlorophenyl)methyl]-6-methylpyrimidin-2-yl]sulfanylethanone is Cc1nc(SCC(=O)c2ccc(Br)cc2)nc(OCc2c(F)cccc2Cl)c1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-5-[(4-chlorophenyl)methyl]-6-methylpyrimidin-2-yl]sulfanylethanone?
The InChIKey is MNRIJCLFBRBJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrCl2FN2O2S/c1-16-21(13-17-5-11-20(29)12-6-17)26(35-14-22-23(30)3-2-4-24(22)31)33-27(32-16)36-15-25(34)18-7-9-19(28)10-8-18/h2-12H,13-15H2,1H3.
What are the key properties of 1-(4-bromophenyl)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-5-[(4-chlorophenyl)methyl]-6-methylpyrimidin-2-yl]sulfanylethanone?
1-(4-bromophenyl)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-5-[(4-chlorophenyl)methyl]-6-methylpyrimidin-2-yl]sulfanylethanone has a molecular weight of 606.34 g/mol, XLogP of 8.14, 9 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-[(2-chloro-6-fluorophenyl)methoxy]-5-[(4-chlorophenyl)methyl]-6-methylpyrimidin-2-yl]sulfanylethanone is sourced from PubChem (CID 44891154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).