2-[2-[[2-methoxy-5-(4-methoxyphenyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine

C25H26N2O2S — CID 22744969

IUPAC2-[2-[[2-methoxy-5-(4-methoxyphenyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESCOc1ccc(-c2ccc(OC)c(CSc3ccccc3C3=NCCCN3)c2)cc1
InChIInChI=1S/C25H26N2O2S/c1-28-21-11-8-18(9-12-21)19-10-13-23(29-2)20(16-19)17-30-24-7-4-3-6-22(24)25-26-14-5-15-27-25/h3-4,6-13,16H,5,14-15,17H2,1-2H3,(H,26,27)
InChIKeyBQGMRZMJHCNXDE-UHFFFAOYSA-N
MW418.56 g/mol
LogP5.40
Rot. Bonds7

About 2-[2-[[2-methoxy-5-(4-methoxyphenyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine

2-[2-[[2-methoxy-5-(4-methoxyphenyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 22744969) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is 2-[2-[[2-methoxy-5-(4-methoxyphenyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[2-[[2-methoxy-5-(4-methoxyphenyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID22744969
Molecular FormulaC25H26N2O2S
Molecular Weight418.56 g/mol
Exact Mass418.17
IUPAC Name2-[2-[[2-methoxy-5-(4-methoxyphenyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESCOc1ccc(-c2ccc(OC)c(CSc3ccccc3C3=NCCCN3)c2)cc1
InChIInChI=1S/C25H26N2O2S/c1-28-21-11-8-18(9-12-21)19-10-13-23(29-2)20(16-19)17-30-24-7-4-3-6-22(24)25-26-14-5-15-27-25/h3-4,6-13,16H,5,14-15,17H2,1-2H3,(H,26,27)
InChIKeyBQGMRZMJHCNXDE-UHFFFAOYSA-N
XLogP5.40
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[[2-methoxy-5-(4-methoxyphenyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine with MolForge

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Related Compounds

hydroxy-[4-methoxy-3-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]phenyl]-methylideneazanium
CID 147484748
2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744813
2-[2-[(2-methoxynaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744940
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)quinoline
CID 20628478
2-[2-[2-(2,5-dimethoxyphenyl)ethyl]phenyl]-4,5-dihydro-1H-imidazole
CID 11536881
2-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744993
2-[2-[(4-methylnaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744884
2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;formic acid
CID 69236011
2-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]phenyl]methyl]-1,4,5,6-tetrahydropyrimidine
CID 22744721
2-[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744756
2-[2-[1-(2-methoxy-5-methylphenyl)propan-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidine;molecular hydrogen
CID 142160816
2-[2-[2-(4-methoxyphenyl)ethyl]phenyl]-4,5-dihydro-1H-imidazole
CID 11265984

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-methoxy-5-(4-methoxyphenyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[2-[[2-methoxy-5-(4-methoxyphenyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine (CID 22744969) is 2-[2-[[2-methoxy-5-(4-methoxyphenyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[2-[[2-methoxy-5-(4-methoxyphenyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[2-[[2-methoxy-5-(4-methoxyphenyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine is COc1ccc(-c2ccc(OC)c(CSc3ccccc3C3=NCCCN3)c2)cc1.
What is the InChIKey of 2-[2-[[2-methoxy-5-(4-methoxyphenyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is BQGMRZMJHCNXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2S/c1-28-21-11-8-18(9-12-21)19-10-13-23(29-2)20(16-19)17-30-24-7-4-3-6-22(24)25-26-14-5-15-27-25/h3-4,6-13,16H,5,14-15,17H2,1-2H3,(H,26,27).
What are the key properties of 2-[2-[[2-methoxy-5-(4-methoxyphenyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
2-[2-[[2-methoxy-5-(4-methoxyphenyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 418.56 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-methoxy-5-(4-methoxyphenyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 22744969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).