[2,4-bis(phenylmethoxy)pyrimidin-5-yl] 4-methylbenzenesulfonate

C25H22N2O5S — CID 174898792

IUPAC[2,4-bis(phenylmethoxy)pyrimidin-5-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cnc(OCc3ccccc3)nc2OCc2ccccc2)cc1
InChIInChI=1S/C25H22N2O5S/c1-19-12-14-22(15-13-19)33(28,29)32-23-16-26-25(31-18-21-10-6-3-7-11-21)27-24(23)30-17-20-8-4-2-5-9-20/h2-16H,17-18H2,1H3
InChIKeyPCUDIKBNSINXPE-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.71
Rot. Bonds9

About [2,4-bis(phenylmethoxy)pyrimidin-5-yl] 4-methylbenzenesulfonate

[2,4-bis(phenylmethoxy)pyrimidin-5-yl] 4-methylbenzenesulfonate (PubChem CID 174898792) has the molecular formula C25H22N2O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is [2,4-bis(phenylmethoxy)pyrimidin-5-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2,4-bis(phenylmethoxy)pyrimidin-5-yl] 4-methylbenzenesulfonate
PubChem CID174898792
Molecular FormulaC25H22N2O5S
Molecular Weight462.53 g/mol
Exact Mass462.12
IUPAC Name[2,4-bis(phenylmethoxy)pyrimidin-5-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cnc(OCc3ccccc3)nc2OCc2ccccc2)cc1
InChIInChI=1S/C25H22N2O5S/c1-19-12-14-22(15-13-19)33(28,29)32-23-16-26-25(31-18-21-10-6-3-7-11-21)27-24(23)30-17-20-8-4-2-5-9-20/h2-16H,17-18H2,1H3
InChIKeyPCUDIKBNSINXPE-UHFFFAOYSA-N
XLogP4.71
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

5-(difluoromethoxy)-2,4-bis(phenylmethoxy)pyrimidine
CID 167327400
[4-(4-methylphenyl)sulfonyloxy-2-phenylmethoxyphenyl]boronic acid
CID 86630516
(2-hydroxy-4-propylphenyl) 4-methylbenzenesulfonate;(2-phenylmethoxy-4-propylphenyl) 4-methylbenzenesulfonate
CID 161077966
[4-[benzimidazol-1-yl(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate
CID 102079654
(4-phenylphenyl)methyl 4-methylbenzenesulfonate
CID 102437017
[3-[cyano(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate
CID 87298330
4-methyl-N-[3-[(4-methylphenyl)methoxy]pyrazin-2-yl]benzenesulfonamide
CID 23075772
3-aminopropanoic acid;benzyl 4-methylbenzenesulfonate
CID 162108927
(4-phenylmethoxyphenyl) benzenesulfonate
CID 7227856
2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl 4-methylbenzenesulfonate
CID 139768763
methyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-2-phenylmethoxyacetate
CID 87298251
4-ethylsulfonyl-5-nitro-2,6-bis(phenylmethoxy)pyrimidine
CID 14992221

Frequently Asked Questions

What is the IUPAC name of [2,4-bis(phenylmethoxy)pyrimidin-5-yl] 4-methylbenzenesulfonate?
The IUPAC name of [2,4-bis(phenylmethoxy)pyrimidin-5-yl] 4-methylbenzenesulfonate (CID 174898792) is [2,4-bis(phenylmethoxy)pyrimidin-5-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2,4-bis(phenylmethoxy)pyrimidin-5-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [2,4-bis(phenylmethoxy)pyrimidin-5-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cnc(OCc3ccccc3)nc2OCc2ccccc2)cc1.
What is the InChIKey of [2,4-bis(phenylmethoxy)pyrimidin-5-yl] 4-methylbenzenesulfonate?
The InChIKey is PCUDIKBNSINXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5S/c1-19-12-14-22(15-13-19)33(28,29)32-23-16-26-25(31-18-21-10-6-3-7-11-21)27-24(23)30-17-20-8-4-2-5-9-20/h2-16H,17-18H2,1H3.
What are the key properties of [2,4-bis(phenylmethoxy)pyrimidin-5-yl] 4-methylbenzenesulfonate?
[2,4-bis(phenylmethoxy)pyrimidin-5-yl] 4-methylbenzenesulfonate has a molecular weight of 462.53 g/mol, XLogP of 4.71, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-bis(phenylmethoxy)pyrimidin-5-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 174898792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).