N-[(2,4-dimethoxyphenyl)methyl]-N-[4-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

C30H33N3O6S — CID 166044550

IUPACN-[(2,4-dimethoxyphenyl)methyl]-N-[4-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCOc1ccc(CN(c2nccc(COc3ccc(C(C)(C)c4ccc(O)cc4)cc3)n2)S(C)(=O)=O)c(OC)c1
InChIInChI=1S/C30H33N3O6S/c1-30(2,22-7-11-25(34)12-8-22)23-9-14-26(15-10-23)39-20-24-16-17-31-29(32-24)33(40(5,35)36)19-21-6-13-27(37-3)18-28(21)38-4/h6-18,34H,19-20H2,1-5H3
InChIKeyDVBFDKASSDFCFR-UHFFFAOYSA-N
MW563.68 g/mol
LogP5.07
Rot. Bonds11

About N-[(2,4-dimethoxyphenyl)methyl]-N-[4-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

N-[(2,4-dimethoxyphenyl)methyl]-N-[4-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 166044550) has the molecular formula C30H33N3O6S and a molecular weight of 563.68 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-N-[4-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-N-[4-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
PubChem CID166044550
Molecular FormulaC30H33N3O6S
Molecular Weight563.68 g/mol
Exact Mass563.21
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-N-[4-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCOc1ccc(CN(c2nccc(COc3ccc(C(C)(C)c4ccc(O)cc4)cc3)n2)S(C)(=O)=O)c(OC)c1
InChIInChI=1S/C30H33N3O6S/c1-30(2,22-7-11-25(34)12-8-22)23-9-14-26(15-10-23)39-20-24-16-17-31-29(32-24)33(40(5,35)36)19-21-6-13-27(37-3)18-28(21)38-4/h6-18,34H,19-20H2,1-5H3
InChIKeyDVBFDKASSDFCFR-UHFFFAOYSA-N
XLogP5.07
TPSA111.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.68
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(2,4-dimethoxyphenyl)methyl]-N-[4-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-N-[4-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-N-[4-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (CID 166044550) is N-[(2,4-dimethoxyphenyl)methyl]-N-[4-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-N-[4-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-N-[4-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is COc1ccc(CN(c2nccc(COc3ccc(C(C)(C)c4ccc(O)cc4)cc3)n2)S(C)(=O)=O)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-N-[4-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The InChIKey is DVBFDKASSDFCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O6S/c1-30(2,22-7-11-25(34)12-8-22)23-9-14-26(15-10-23)39-20-24-16-17-31-29(32-24)33(40(5,35)36)19-21-6-13-27(37-3)18-28(21)38-4/h6-18,34H,19-20H2,1-5H3.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-N-[4-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
N-[(2,4-dimethoxyphenyl)methyl]-N-[4-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 563.68 g/mol, XLogP of 5.07, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-N-[4-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 166044550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).