1-tert-butyl-4-(4-tert-butylphenoxy)benzene;N-(2-hydroxyethyl)pyrimidine-5-carboxamide

C27H35N3O3 — CID 70417137

IUPAC1-tert-butyl-4-(4-tert-butylphenoxy)benzene;N-(2-hydroxyethyl)pyrimidine-5-carboxamide
SMILESCC(C)(C)c1ccc(Oc2ccc(C(C)(C)C)cc2)cc1.O=C(NCCO)c1cncnc1
InChIInChI=1S/C20H26O.C7H9N3O2/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;11-2-1-10-7(12)6-3-8-5-9-4-6/h7-14H,1-6H3;3-5,11H,1-2H2,(H,10,12)
InChIKeyIGUYLUGGCHOELJ-UHFFFAOYSA-N
MW449.60 g/mol
LogP5.27
Rot. Bonds5

About 1-tert-butyl-4-(4-tert-butylphenoxy)benzene;N-(2-hydroxyethyl)pyrimidine-5-carboxamide

1-tert-butyl-4-(4-tert-butylphenoxy)benzene;N-(2-hydroxyethyl)pyrimidine-5-carboxamide (PubChem CID 70417137) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 1-tert-butyl-4-(4-tert-butylphenoxy)benzene;N-(2-hydroxyethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-4-(4-tert-butylphenoxy)benzene;N-(2-hydroxyethyl)pyrimidine-5-carboxamide
PubChem CID70417137
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name1-tert-butyl-4-(4-tert-butylphenoxy)benzene;N-(2-hydroxyethyl)pyrimidine-5-carboxamide
SMILESCC(C)(C)c1ccc(Oc2ccc(C(C)(C)C)cc2)cc1.O=C(NCCO)c1cncnc1
InChIInChI=1S/C20H26O.C7H9N3O2/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;11-2-1-10-7(12)6-3-8-5-9-4-6/h7-14H,1-6H3;3-5,11H,1-2H2,(H,10,12)
InChIKeyIGUYLUGGCHOELJ-UHFFFAOYSA-N
XLogP5.27
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-tert-butyl-4-(4-tert-butylphenoxy)benzene;N-(2-hydroxyethyl)pyrimidine-5-carboxamide 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 1-tert-butyl-4-(4-tert-butylphenoxy)benzene;N-(2-hydroxyethyl)pyrimidine-5-carboxamide?
The IUPAC name of 1-tert-butyl-4-(4-tert-butylphenoxy)benzene;N-(2-hydroxyethyl)pyrimidine-5-carboxamide (CID 70417137) is 1-tert-butyl-4-(4-tert-butylphenoxy)benzene;N-(2-hydroxyethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 1-tert-butyl-4-(4-tert-butylphenoxy)benzene;N-(2-hydroxyethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 1-tert-butyl-4-(4-tert-butylphenoxy)benzene;N-(2-hydroxyethyl)pyrimidine-5-carboxamide is CC(C)(C)c1ccc(Oc2ccc(C(C)(C)C)cc2)cc1.O=C(NCCO)c1cncnc1.
What is the InChIKey of 1-tert-butyl-4-(4-tert-butylphenoxy)benzene;N-(2-hydroxyethyl)pyrimidine-5-carboxamide?
The InChIKey is IGUYLUGGCHOELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O.C7H9N3O2/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;11-2-1-10-7(12)6-3-8-5-9-4-6/h7-14H,1-6H3;3-5,11H,1-2H2,(H,10,12).
What are the key properties of 1-tert-butyl-4-(4-tert-butylphenoxy)benzene;N-(2-hydroxyethyl)pyrimidine-5-carboxamide?
1-tert-butyl-4-(4-tert-butylphenoxy)benzene;N-(2-hydroxyethyl)pyrimidine-5-carboxamide has a molecular weight of 449.60 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(4-tert-butylphenoxy)benzene;N-(2-hydroxyethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 70417137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).