5-bromo-2-[(4-bromophenyl)sulfanylmethyl]-4-chloro-6-(methoxymethyl)pyrimidine

C13H11Br2ClN2OS — CID 66293237

IUPAC5-bromo-2-[(4-bromophenyl)sulfanylmethyl]-4-chloro-6-(methoxymethyl)pyrimidine
SMILESCOCc1nc(CSc2ccc(Br)cc2)nc(Cl)c1Br
InChIInChI=1S/C13H11Br2ClN2OS/c1-19-6-10-12(15)13(16)18-11(17-10)7-20-9-4-2-8(14)3-5-9/h2-5H,6-7H2,1H3
InChIKeyIGIRMUHSKZWLNE-UHFFFAOYSA-N
MW438.57 g/mol
LogP5.09
Rot. Bonds5

About 5-bromo-2-[(4-bromophenyl)sulfanylmethyl]-4-chloro-6-(methoxymethyl)pyrimidine

5-bromo-2-[(4-bromophenyl)sulfanylmethyl]-4-chloro-6-(methoxymethyl)pyrimidine (PubChem CID 66293237) has the molecular formula C13H11Br2ClN2OS and a molecular weight of 438.57 g/mol. Its IUPAC name is 5-bromo-2-[(4-bromophenyl)sulfanylmethyl]-4-chloro-6-(methoxymethyl)pyrimidine.

Molecular Properties

Compound Name5-bromo-2-[(4-bromophenyl)sulfanylmethyl]-4-chloro-6-(methoxymethyl)pyrimidine
PubChem CID66293237
Molecular FormulaC13H11Br2ClN2OS
Molecular Weight438.57 g/mol
Exact Mass435.86
IUPAC Name5-bromo-2-[(4-bromophenyl)sulfanylmethyl]-4-chloro-6-(methoxymethyl)pyrimidine
SMILESCOCc1nc(CSc2ccc(Br)cc2)nc(Cl)c1Br
InChIInChI=1S/C13H11Br2ClN2OS/c1-19-6-10-12(15)13(16)18-11(17-10)7-20-9-4-2-8(14)3-5-9/h2-5H,6-7H2,1H3
InChIKeyIGIRMUHSKZWLNE-UHFFFAOYSA-N
XLogP5.09
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

{6-[(4-Chlorophenyl)sulfanyl]-2-methyl-4-pyrimidinyl}methyl methyl ether
CID 1476798
4-Chloro-2-[(2-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidine
CID 66052272
4-Chloro-2-[(4-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidine
CID 66070537
4-Chloro-2-[(3-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidine
CID 66072660
5-Bromo-4-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidine
CID 66292426
4-Chloro-2-[(3-fluorophenyl)sulfanylmethyl]-5-iodo-6-(methoxymethyl)pyrimidine
CID 66292842
4-Chloro-2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-6-(methoxymethyl)pyrimidine
CID 66293244
5-Bromo-4-chloro-2-[(3-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidine
CID 66293651
5-Bromo-4-chloro-2-[(2-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidine
CID 66293846
4-Chloro-2-[(4-fluorophenyl)sulfanylmethyl]-5-iodo-6-(methoxymethyl)pyrimidine
CID 66294896
5-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine
CID 66298795
5-bromo-2-[(3-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine
CID 66298803

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-bromophenyl)sulfanylmethyl]-4-chloro-6-(methoxymethyl)pyrimidine?
The IUPAC name of 5-bromo-2-[(4-bromophenyl)sulfanylmethyl]-4-chloro-6-(methoxymethyl)pyrimidine (CID 66293237) is 5-bromo-2-[(4-bromophenyl)sulfanylmethyl]-4-chloro-6-(methoxymethyl)pyrimidine.
What is the SMILES notation for 5-bromo-2-[(4-bromophenyl)sulfanylmethyl]-4-chloro-6-(methoxymethyl)pyrimidine?
The canonical SMILES for 5-bromo-2-[(4-bromophenyl)sulfanylmethyl]-4-chloro-6-(methoxymethyl)pyrimidine is COCc1nc(CSc2ccc(Br)cc2)nc(Cl)c1Br.
What is the InChIKey of 5-bromo-2-[(4-bromophenyl)sulfanylmethyl]-4-chloro-6-(methoxymethyl)pyrimidine?
The InChIKey is IGIRMUHSKZWLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2ClN2OS/c1-19-6-10-12(15)13(16)18-11(17-10)7-20-9-4-2-8(14)3-5-9/h2-5H,6-7H2,1H3.
What are the key properties of 5-bromo-2-[(4-bromophenyl)sulfanylmethyl]-4-chloro-6-(methoxymethyl)pyrimidine?
5-bromo-2-[(4-bromophenyl)sulfanylmethyl]-4-chloro-6-(methoxymethyl)pyrimidine has a molecular weight of 438.57 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-bromophenyl)sulfanylmethyl]-4-chloro-6-(methoxymethyl)pyrimidine is sourced from PubChem (CID 66293237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).