2-[(4-tert-butylphenoxy)methyl]-5-(4-chlorophenyl)sulfonyl-4-methylpyrimidine

C22H23ClN2O3S — CID 2746115

IUPAC2-[(4-tert-butylphenoxy)methyl]-5-(4-chlorophenyl)sulfonyl-4-methylpyrimidine
SMILESCc1nc(COc2ccc(C(C)(C)C)cc2)ncc1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN2O3S/c1-15-20(29(26,27)19-11-7-17(23)8-12-19)13-24-21(25-15)14-28-18-9-5-16(6-10-18)22(2,3)4/h5-13H,14H2,1-4H3
InChIKeyKSPPAUKPJAWKPE-UHFFFAOYSA-N
MW430.96 g/mol
LogP5.15
Rot. Bonds5

About 2-[(4-tert-butylphenoxy)methyl]-5-(4-chlorophenyl)sulfonyl-4-methylpyrimidine

2-[(4-tert-butylphenoxy)methyl]-5-(4-chlorophenyl)sulfonyl-4-methylpyrimidine (PubChem CID 2746115) has the molecular formula C22H23ClN2O3S and a molecular weight of 430.96 g/mol. Its IUPAC name is 2-[(4-tert-butylphenoxy)methyl]-5-(4-chlorophenyl)sulfonyl-4-methylpyrimidine.

Molecular Properties

Compound Name2-[(4-tert-butylphenoxy)methyl]-5-(4-chlorophenyl)sulfonyl-4-methylpyrimidine
PubChem CID2746115
Molecular FormulaC22H23ClN2O3S
Molecular Weight430.96 g/mol
Exact Mass430.11
IUPAC Name2-[(4-tert-butylphenoxy)methyl]-5-(4-chlorophenyl)sulfonyl-4-methylpyrimidine
SMILESCc1nc(COc2ccc(C(C)(C)C)cc2)ncc1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN2O3S/c1-15-20(29(26,27)19-11-7-17(23)8-12-19)13-24-21(25-15)14-28-18-9-5-16(6-10-18)22(2,3)4/h5-13H,14H2,1-4H3
InChIKeyKSPPAUKPJAWKPE-UHFFFAOYSA-N
XLogP5.15
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.96
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(Benzenesulfonyl)-2-[(4-tert-butylphenoxy)methyl]pyrimidin-4-amine
CID 2746085
2-[(4-Tert-butylphenoxy)methyl]-5-propan-2-ylsulfonylpyrimidin-4-amine
CID 2746096
5-(4-Chlorophenyl)sulfonyl-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyrimidine
CID 2823054
4-(4-Chlorophenyl)-5-methylsulfonyl-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrimidine
CID 3257010
2-[4-[(2,4-Dichlorophenyl)methoxy]phenyl]-5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]pyrimidine
CID 4421203
4-[[4-[2-[4-(2-Chloroethoxy)-3,5-difluorophenyl]propan-2-yl]phenoxy]methyl]-2-(methylsulfonylmethyl)pyrimidine
CID 160373263
4-[[4-[2-[3-Chloro-4-(2-chloroethoxy)-5-fluorophenyl]propan-2-yl]phenoxy]methyl]-2-(methylsulfonylmethyl)pyrimidine
CID 161279019
[4-[2-[4-[[2-(1-Ethoxyethenyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenyl] trifluoromethanesulfonate
CID 174238930
4-[[4-[2-(3-Chloro-5-fluoro-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-(methylsulfonylmethyl)pyrimidine
CID 159613258
4-(4-Chlorophenyl)-2-(4-ethoxyphenyl)-5-methylsulfonylpyrimidine
CID 4129764
4-(4-Chlorophenyl)-5-methylsulfonyl-2-[4-(oxan-2-ylmethoxy)phenyl]pyrimidine
CID 4151379
4-(4-Chlorophenyl)-5-methylsulfonyl-2-(4-phenylmethoxyphenyl)pyrimidine
CID 4160420

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenoxy)methyl]-5-(4-chlorophenyl)sulfonyl-4-methylpyrimidine?
The IUPAC name of 2-[(4-tert-butylphenoxy)methyl]-5-(4-chlorophenyl)sulfonyl-4-methylpyrimidine (CID 2746115) is 2-[(4-tert-butylphenoxy)methyl]-5-(4-chlorophenyl)sulfonyl-4-methylpyrimidine.
What is the SMILES notation for 2-[(4-tert-butylphenoxy)methyl]-5-(4-chlorophenyl)sulfonyl-4-methylpyrimidine?
The canonical SMILES for 2-[(4-tert-butylphenoxy)methyl]-5-(4-chlorophenyl)sulfonyl-4-methylpyrimidine is Cc1nc(COc2ccc(C(C)(C)C)cc2)ncc1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-tert-butylphenoxy)methyl]-5-(4-chlorophenyl)sulfonyl-4-methylpyrimidine?
The InChIKey is KSPPAUKPJAWKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3S/c1-15-20(29(26,27)19-11-7-17(23)8-12-19)13-24-21(25-15)14-28-18-9-5-16(6-10-18)22(2,3)4/h5-13H,14H2,1-4H3.
What are the key properties of 2-[(4-tert-butylphenoxy)methyl]-5-(4-chlorophenyl)sulfonyl-4-methylpyrimidine?
2-[(4-tert-butylphenoxy)methyl]-5-(4-chlorophenyl)sulfonyl-4-methylpyrimidine has a molecular weight of 430.96 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenoxy)methyl]-5-(4-chlorophenyl)sulfonyl-4-methylpyrimidine is sourced from PubChem (CID 2746115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).