ethyl 2-[2-[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]pyrimidin-5-yl]acetate

C35H48N2O3 — CID 143366057

IUPACethyl 2-[2-[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]pyrimidin-5-yl]acetate
SMILESCCOC(=O)Cc1cnc(-c2ccc(C(CC)(CC)c3ccc(CCC(C)(O)C(C)(C)C)c(C)c3)cc2C)nc1
InChIInChI=1S/C35H48N2O3/c1-10-35(11-2,28-14-13-27(24(4)19-28)17-18-34(9,39)33(6,7)8)29-15-16-30(25(5)20-29)32-36-22-26(23-37-32)21-31(38)40-12-3/h13-16,19-20,22-23,39H,10-12,17-18,21H2,1-9H3
InChIKeyOBSICGGYYVCDDQ-UHFFFAOYSA-N
MW544.78 g/mol
LogP7.70
Rot. Bonds11

About ethyl 2-[2-[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]pyrimidin-5-yl]acetate

ethyl 2-[2-[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]pyrimidin-5-yl]acetate (PubChem CID 143366057) has the molecular formula C35H48N2O3 and a molecular weight of 544.78 g/mol. Its IUPAC name is ethyl 2-[2-[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]pyrimidin-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]pyrimidin-5-yl]acetate
PubChem CID143366057
Molecular FormulaC35H48N2O3
Molecular Weight544.78 g/mol
Exact Mass544.37
IUPAC Nameethyl 2-[2-[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]pyrimidin-5-yl]acetate
SMILESCCOC(=O)Cc1cnc(-c2ccc(C(CC)(CC)c3ccc(CCC(C)(O)C(C)(C)C)c(C)c3)cc2C)nc1
InChIInChI=1S/C35H48N2O3/c1-10-35(11-2,28-14-13-27(24(4)19-28)17-18-34(9,39)33(6,7)8)29-15-16-30(25(5)20-29)32-36-22-26(23-37-32)21-31(38)40-12-3/h13-16,19-20,22-23,39H,10-12,17-18,21H2,1-9H3
InChIKeyOBSICGGYYVCDDQ-UHFFFAOYSA-N
XLogP7.70
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.78
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[2-[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]pyrimidin-5-yl]acetate with MolForge

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

Launch Full Analysis

Related Compounds

2-[5-[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid
CID 143365888
ethyl 2-[6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate;2-[6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid
CID 159309775
2-[[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid
CID 10481423
[6-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]methyl formate
CID 58183948
ethyl 3-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate
CID 10073243
[4-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenyl]phenyl]methyl formate
CID 58184115
ethane;methyl 2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate
CID 143366317
ethyl 2-[2-(aminomethyl)-4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]phenyl]acetate
CID 174546939
methyl 4-[3-[5-(3-hydroxy-3,4,4-trimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoate
CID 10321257
ethyl 2-[6-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate;1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethenyl]cyclopentan-1-ol
CID 158395254
3-[4-(2-ethoxy-2-oxoethyl)-2-methylphenyl]propanoic acid
CID 134633152
ethyl 2-[4-tert-butyl-2-(2-ethoxy-2-oxoethyl)phenyl]acetate
CID 140674164

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]pyrimidin-5-yl]acetate?
The IUPAC name of ethyl 2-[2-[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]pyrimidin-5-yl]acetate (CID 143366057) is ethyl 2-[2-[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]pyrimidin-5-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]pyrimidin-5-yl]acetate?
The canonical SMILES for ethyl 2-[2-[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]pyrimidin-5-yl]acetate is CCOC(=O)Cc1cnc(-c2ccc(C(CC)(CC)c3ccc(CCC(C)(O)C(C)(C)C)c(C)c3)cc2C)nc1.
What is the InChIKey of ethyl 2-[2-[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]pyrimidin-5-yl]acetate?
The InChIKey is OBSICGGYYVCDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N2O3/c1-10-35(11-2,28-14-13-27(24(4)19-28)17-18-34(9,39)33(6,7)8)29-15-16-30(25(5)20-29)32-36-22-26(23-37-32)21-31(38)40-12-3/h13-16,19-20,22-23,39H,10-12,17-18,21H2,1-9H3.
What are the key properties of ethyl 2-[2-[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]pyrimidin-5-yl]acetate?
ethyl 2-[2-[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]pyrimidin-5-yl]acetate has a molecular weight of 544.78 g/mol, XLogP of 7.70, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]pyrimidin-5-yl]acetate is sourced from PubChem (CID 143366057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).