2-[4-[(4-tert-butylphenoxy)methyl]phenyl]-1,4,5,6-tetrahydropyrimidine

C21H26N2O — CID 82240172

IUPAC2-[4-[(4-tert-butylphenoxy)methyl]phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESCC(C)(C)c1ccc(OCc2ccc(C3=NCCCN3)cc2)cc1
InChIInChI=1S/C21H26N2O/c1-21(2,3)18-9-11-19(12-10-18)24-15-16-5-7-17(8-6-16)20-22-13-4-14-23-20/h5-12H,4,13-15H2,1-3H3,(H,22,23)
InChIKeyNMMAYENCOGIGPM-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.30
Rot. Bonds4

About 2-[4-[(4-tert-butylphenoxy)methyl]phenyl]-1,4,5,6-tetrahydropyrimidine

2-[4-[(4-tert-butylphenoxy)methyl]phenyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 82240172) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 2-[4-[(4-tert-butylphenoxy)methyl]phenyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[4-[(4-tert-butylphenoxy)methyl]phenyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID82240172
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name2-[4-[(4-tert-butylphenoxy)methyl]phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESCC(C)(C)c1ccc(OCc2ccc(C3=NCCCN3)cc2)cc1
InChIInChI=1S/C21H26N2O/c1-21(2,3)18-9-11-19(12-10-18)24-15-16-5-7-17(8-6-16)20-22-13-4-14-23-20/h5-12H,4,13-15H2,1-3H3,(H,22,23)
InChIKeyNMMAYENCOGIGPM-UHFFFAOYSA-N
XLogP4.30
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-tert-butylphenyl)-1,4,5,6-tetrahydropyrimidine
CID 154341199
2-[4-[(4-methoxyphenyl)methoxy]phenyl]-4,5-dihydro-1H-imidazole
CID 82249355
2-[4-[(4-bromophenoxy)methyl]phenyl]-4,5-dihydro-1H-imidazole
CID 82240381
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
2-[4-(2-phenylethoxy)phenyl]-1,4,5,6-tetrahydropyrimidine
CID 82249038
2-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-4,5-dihydro-1H-imidazole
CID 82239981
8-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methoxy]quinoline
CID 82240060
1-tert-butyl-4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]benzene
CID 69208043
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-[(3-chlorophenyl)methoxy]phenyl]-4,5-dihydro-1H-imidazole
CID 82249999
1-tert-butyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 171509643

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-tert-butylphenoxy)methyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[4-[(4-tert-butylphenoxy)methyl]phenyl]-1,4,5,6-tetrahydropyrimidine (CID 82240172) is 2-[4-[(4-tert-butylphenoxy)methyl]phenyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[4-[(4-tert-butylphenoxy)methyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[4-[(4-tert-butylphenoxy)methyl]phenyl]-1,4,5,6-tetrahydropyrimidine is CC(C)(C)c1ccc(OCc2ccc(C3=NCCCN3)cc2)cc1.
What is the InChIKey of 2-[4-[(4-tert-butylphenoxy)methyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is NMMAYENCOGIGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-21(2,3)18-9-11-19(12-10-18)24-15-16-5-7-17(8-6-16)20-22-13-4-14-23-20/h5-12H,4,13-15H2,1-3H3,(H,22,23).
What are the key properties of 2-[4-[(4-tert-butylphenoxy)methyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
2-[4-[(4-tert-butylphenoxy)methyl]phenyl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 322.45 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-tert-butylphenoxy)methyl]phenyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 82240172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).