4-(4-bromophenyl)sulfanyl-2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine

C18H13BrCl2N2OS2 — CID 3325489

IUPAC4-(4-bromophenyl)sulfanyl-2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine
SMILESCOc1cnc(SCc2ccc(Cl)c(Cl)c2)nc1Sc1ccc(Br)cc1
InChIInChI=1S/C18H13BrCl2N2OS2/c1-24-16-9-22-18(25-10-11-2-7-14(20)15(21)8-11)23-17(16)26-13-5-3-12(19)4-6-13/h2-9H,10H2,1H3
InChIKeyJUZWZSTXVNQKEG-UHFFFAOYSA-N
MW488.26 g/mol
LogP7.00
Rot. Bonds6

About 4-(4-bromophenyl)sulfanyl-2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine

4-(4-bromophenyl)sulfanyl-2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine (PubChem CID 3325489) has the molecular formula C18H13BrCl2N2OS2 and a molecular weight of 488.26 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfanyl-2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfanyl-2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine
PubChem CID3325489
Molecular FormulaC18H13BrCl2N2OS2
Molecular Weight488.26 g/mol
Exact Mass485.90
IUPAC Name4-(4-bromophenyl)sulfanyl-2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine
SMILESCOc1cnc(SCc2ccc(Cl)c(Cl)c2)nc1Sc1ccc(Br)cc1
InChIInChI=1S/C18H13BrCl2N2OS2/c1-24-16-9-22-18(25-10-11-2-7-14(20)15(21)8-11)23-17(16)26-13-5-3-12(19)4-6-13/h2-9H,10H2,1H3
InChIKeyJUZWZSTXVNQKEG-UHFFFAOYSA-N
XLogP7.00
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.26
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-methylsulfanylpyrimidine
CID 1476478
2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrimidine
CID 5169125
2-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-4-phenylsulfanylpyrimidine
CID 1476296
3-[(3,4-dichlorophenyl)methylsulfanyl]-6-(3,4-dimethoxyphenyl)pyridazine
CID 43936895
4-(4-bromophenyl)sulfanyl-2-chloro-1-methoxybenzene
CID 91877375
6-[(3,4-dichlorophenyl)methylsulfanyl]-N,N-dimethyl-1,2,4,5-tetrazin-3-amine
CID 550900
3-[(3,4-dichlorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)pyridazine
CID 43936923
[2-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 4092743
4-(3,5-dichlorophenoxy)-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine
CID 3814630
3-[(4-bromophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 21166541
2-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-4-[3-(trifluoromethyl)phenoxy]pyrimidine
CID 1476297
2-bromo-1-methoxy-4-[(4-methoxyphenyl)sulfanylmethyl]benzene
CID 60673191

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfanyl-2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine?
The IUPAC name of 4-(4-bromophenyl)sulfanyl-2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine (CID 3325489) is 4-(4-bromophenyl)sulfanyl-2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine.
What is the SMILES notation for 4-(4-bromophenyl)sulfanyl-2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine?
The canonical SMILES for 4-(4-bromophenyl)sulfanyl-2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine is COc1cnc(SCc2ccc(Cl)c(Cl)c2)nc1Sc1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)sulfanyl-2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine?
The InChIKey is JUZWZSTXVNQKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrCl2N2OS2/c1-24-16-9-22-18(25-10-11-2-7-14(20)15(21)8-11)23-17(16)26-13-5-3-12(19)4-6-13/h2-9H,10H2,1H3.
What are the key properties of 4-(4-bromophenyl)sulfanyl-2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine?
4-(4-bromophenyl)sulfanyl-2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine has a molecular weight of 488.26 g/mol, XLogP of 7.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfanyl-2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine is sourced from PubChem (CID 3325489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).