2-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]-1,4,5,6-tetrahydropyrimidine

C18H20N2O3S — CID 82252846

IUPAC2-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESCS(=O)(=O)c1ccc(COc2cccc(C3=NCCCN3)c2)cc1
InChIInChI=1S/C18H20N2O3S/c1-24(21,22)17-8-6-14(7-9-17)13-23-16-5-2-4-15(12-16)18-19-10-3-11-20-18/h2,4-9,12H,3,10-11,13H2,1H3,(H,19,20)
InChIKeyCHDPBRQMEMOMFB-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.41
Rot. Bonds5

About 2-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]-1,4,5,6-tetrahydropyrimidine

2-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 82252846) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID82252846
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name2-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESCS(=O)(=O)c1ccc(COc2cccc(C3=NCCCN3)c2)cc1
InChIInChI=1S/C18H20N2O3S/c1-24(21,22)17-8-6-14(7-9-17)13-23-16-5-2-4-15(12-16)18-19-10-3-11-20-18/h2,4-9,12H,3,10-11,13H2,1H3,(H,19,20)
InChIKeyCHDPBRQMEMOMFB-UHFFFAOYSA-N
XLogP2.41
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122479650
2-[3-[(4-chlorophenyl)methoxymethyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 82239974
2-[3-[(3-bromophenoxy)methyl]phenyl]-4,5-dihydro-1H-imidazole
CID 82240383
4-[(3-methylsulfonylphenoxy)methyl]benzonitrile
CID 43612912
8-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methoxy]quinoline
CID 82240060
2-[4-[(3-nitrophenyl)methoxy]phenyl]-4,5-dihydro-1H-imidazole
CID 82251895
2-[2-fluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 82239954
3-phenoxy-N-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]propanamide
CID 82240193
2-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-4,5-dihydro-1H-imidazole
CID 82239981
2-[3-[(4-methylsulfonylphenyl)methoxy]-5-phenoxyphenyl]-1H-imidazo[4,5-b]pyridine
CID 59243010
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-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-4,5-dihydro-1H-imidazole
CID 82240282

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]-1,4,5,6-tetrahydropyrimidine (CID 82252846) is 2-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]-1,4,5,6-tetrahydropyrimidine is CS(=O)(=O)c1ccc(COc2cccc(C3=NCCCN3)c2)cc1.
What is the InChIKey of 2-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is CHDPBRQMEMOMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-24(21,22)17-8-6-14(7-9-17)13-23-16-5-2-4-15(12-16)18-19-10-3-11-20-18/h2,4-9,12H,3,10-11,13H2,1H3,(H,19,20).
What are the key properties of 2-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]-1,4,5,6-tetrahydropyrimidine?
2-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 344.44 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 82252846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).