2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrimidine

C18H9Cl2F5N2OS2 — CID 5169125

IUPAC2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrimidine
SMILESCOc1cnc(SCc2ccc(Cl)c(Cl)c2)nc1Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H9Cl2F5N2OS2/c1-28-10-5-26-18(29-6-7-2-3-8(19)9(20)4-7)27-17(10)30-16-14(24)12(22)11(21)13(23)15(16)25/h2-5H,6H2,1H3
InChIKeyOUVHUHMLOGAFFV-UHFFFAOYSA-N
MW499.31 g/mol
LogP6.93
Rot. Bonds6

About 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrimidine

2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrimidine (PubChem CID 5169125) has the molecular formula C18H9Cl2F5N2OS2 and a molecular weight of 499.31 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrimidine.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrimidine
PubChem CID5169125
Molecular FormulaC18H9Cl2F5N2OS2
Molecular Weight499.31 g/mol
Exact Mass497.95
IUPAC Name2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrimidine
SMILESCOc1cnc(SCc2ccc(Cl)c(Cl)c2)nc1Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H9Cl2F5N2OS2/c1-28-10-5-26-18(29-6-7-2-3-8(19)9(20)4-7)27-17(10)30-16-14(24)12(22)11(21)13(23)15(16)25/h2-5H,6H2,1H3
InChIKeyOUVHUHMLOGAFFV-UHFFFAOYSA-N
XLogP6.93
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.31
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-methylsulfanylpyrimidine
CID 1476478
4-(4-bromophenyl)sulfanyl-2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine
CID 3325489
2-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-4-phenylsulfanylpyrimidine
CID 1476296
3-[(3,4-dichlorophenyl)methylsulfanyl]-6-(3,4-dimethoxyphenyl)pyridazine
CID 43936895
6-[(3,4-dichlorophenyl)methylsulfanyl]-N,N-dimethyl-1,2,4,5-tetrazin-3-amine
CID 550900
2-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-4-[3-(trifluoromethyl)phenoxy]pyrimidine
CID 1476297
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazole
CID 19730885
4-[(3,4-dichlorophenyl)methylsulfanyl]-3,5-difluoroaniline
CID 63462164
3-[(3,4-dimethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 43248821
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrimidine?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrimidine (CID 5169125) is 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrimidine.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrimidine?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrimidine is COc1cnc(SCc2ccc(Cl)c(Cl)c2)nc1Sc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrimidine?
The InChIKey is OUVHUHMLOGAFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl2F5N2OS2/c1-28-10-5-26-18(29-6-7-2-3-8(19)9(20)4-7)27-17(10)30-16-14(24)12(22)11(21)13(23)15(16)25/h2-5H,6H2,1H3.
What are the key properties of 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrimidine?
2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrimidine has a molecular weight of 499.31 g/mol, XLogP of 6.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrimidine is sourced from PubChem (CID 5169125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).