2-[4-[[3-methyl-5-[[4-(1,2,3,4-tetrahydropyridin-6-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,4,5,6-tetrahydropyrimidine

C30H33N3O2 — CID 159493128

IUPAC2-[4-[[3-methyl-5-[[4-(1,2,3,4-tetrahydropyridin-6-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESCc1cc(COc2ccc(C3=CCCCN3)cc2)cc(COc2ccc(C3=NCCCN3)cc2)c1
InChIInChI=1S/C30H33N3O2/c1-22-17-23(20-34-27-10-6-25(7-11-27)29-5-2-3-14-31-29)19-24(18-22)21-35-28-12-8-26(9-13-28)30-32-15-4-16-33-30/h5-13,17-19,31H,2-4,14-16,20-21H2,1H3,(H,32,33)
InChIKeyLYLGJCPWUCKERX-UHFFFAOYSA-N
MW467.61 g/mol
LogP5.62
Rot. Bonds8

About 2-[4-[[3-methyl-5-[[4-(1,2,3,4-tetrahydropyridin-6-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,4,5,6-tetrahydropyrimidine

2-[4-[[3-methyl-5-[[4-(1,2,3,4-tetrahydropyridin-6-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 159493128) has the molecular formula C30H33N3O2 and a molecular weight of 467.61 g/mol. Its IUPAC name is 2-[4-[[3-methyl-5-[[4-(1,2,3,4-tetrahydropyridin-6-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[4-[[3-methyl-5-[[4-(1,2,3,4-tetrahydropyridin-6-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID159493128
Molecular FormulaC30H33N3O2
Molecular Weight467.61 g/mol
Exact Mass467.26
IUPAC Name2-[4-[[3-methyl-5-[[4-(1,2,3,4-tetrahydropyridin-6-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESCc1cc(COc2ccc(C3=CCCCN3)cc2)cc(COc2ccc(C3=NCCCN3)cc2)c1
InChIInChI=1S/C30H33N3O2/c1-22-17-23(20-34-27-10-6-25(7-11-27)29-5-2-3-14-31-29)19-24(18-22)21-35-28-12-8-26(9-13-28)30-32-15-4-16-33-30/h5-13,17-19,31H,2-4,14-16,20-21H2,1H3,(H,32,33)
InChIKeyLYLGJCPWUCKERX-UHFFFAOYSA-N
XLogP5.62
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(4-tert-butylphenoxy)methyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 82240172
2-[4-[(4-methoxyphenyl)methoxy]phenyl]-4,5-dihydro-1H-imidazole
CID 82249355
2-[4-(2-phenylethoxy)phenyl]-1,4,5,6-tetrahydropyrimidine
CID 82249038
2-[3-methyl-4-[2-[3-methyl-5-[2-[2-methyl-4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]ethyl]phenyl]ethyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 159432047
2-[4-[5-[4-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)phenoxy]pentoxy]phenyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine
CID 127041641
2-[4-[(4-bromophenoxy)methyl]phenyl]-4,5-dihydro-1H-imidazole
CID 82240381
2-[4-[2-[3-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-methylphenyl]ethyl]phenyl]-4,5-dihydro-1H-imidazole;dihydrochloride
CID 162469328
2-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-4,5-dihydro-1H-imidazole
CID 82239981
2-[4-[(3-chlorophenyl)methoxy]phenyl]-4,5-dihydro-1H-imidazole
CID 82249999
3-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]methyl]pyridine
CID 82245169
2-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 82252846
2-[4-[2-[[3-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]ethoxymethyl]phenyl]methoxy]ethoxy]phenyl]-4,5-dihydro-1H-imidazole;dihydrochloride
CID 162335122

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-methyl-5-[[4-(1,2,3,4-tetrahydropyridin-6-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[4-[[3-methyl-5-[[4-(1,2,3,4-tetrahydropyridin-6-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,4,5,6-tetrahydropyrimidine (CID 159493128) is 2-[4-[[3-methyl-5-[[4-(1,2,3,4-tetrahydropyridin-6-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[4-[[3-methyl-5-[[4-(1,2,3,4-tetrahydropyridin-6-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[4-[[3-methyl-5-[[4-(1,2,3,4-tetrahydropyridin-6-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,4,5,6-tetrahydropyrimidine is Cc1cc(COc2ccc(C3=CCCCN3)cc2)cc(COc2ccc(C3=NCCCN3)cc2)c1.
What is the InChIKey of 2-[4-[[3-methyl-5-[[4-(1,2,3,4-tetrahydropyridin-6-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is LYLGJCPWUCKERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O2/c1-22-17-23(20-34-27-10-6-25(7-11-27)29-5-2-3-14-31-29)19-24(18-22)21-35-28-12-8-26(9-13-28)30-32-15-4-16-33-30/h5-13,17-19,31H,2-4,14-16,20-21H2,1H3,(H,32,33).
What are the key properties of 2-[4-[[3-methyl-5-[[4-(1,2,3,4-tetrahydropyridin-6-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,4,5,6-tetrahydropyrimidine?
2-[4-[[3-methyl-5-[[4-(1,2,3,4-tetrahydropyridin-6-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 467.61 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-methyl-5-[[4-(1,2,3,4-tetrahydropyridin-6-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 159493128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).