2-(2-propan-2-ylpyrimidin-5-yl)propan-2-yl 2-methyl-2-(4-methylphenyl)propanoate

C21H28N2O2 — CID 177043660

IUPAC2-(2-propan-2-ylpyrimidin-5-yl)propan-2-yl 2-methyl-2-(4-methylphenyl)propanoate
SMILESCc1ccc(C(C)(C)C(=O)OC(C)(C)c2cnc(C(C)C)nc2)cc1
InChIInChI=1S/C21H28N2O2/c1-14(2)18-22-12-17(13-23-18)21(6,7)25-19(24)20(4,5)16-10-8-15(3)9-11-16/h8-14H,1-7H3
InChIKeyJPMULESOICOENW-UHFFFAOYSA-N
MW340.47 g/mol
LogP4.66
Rot. Bonds5

About 2-(2-propan-2-ylpyrimidin-5-yl)propan-2-yl 2-methyl-2-(4-methylphenyl)propanoate

2-(2-propan-2-ylpyrimidin-5-yl)propan-2-yl 2-methyl-2-(4-methylphenyl)propanoate (PubChem CID 177043660) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 2-(2-propan-2-ylpyrimidin-5-yl)propan-2-yl 2-methyl-2-(4-methylphenyl)propanoate.

Molecular Properties

Compound Name2-(2-propan-2-ylpyrimidin-5-yl)propan-2-yl 2-methyl-2-(4-methylphenyl)propanoate
PubChem CID177043660
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name2-(2-propan-2-ylpyrimidin-5-yl)propan-2-yl 2-methyl-2-(4-methylphenyl)propanoate
SMILESCc1ccc(C(C)(C)C(=O)OC(C)(C)c2cnc(C(C)C)nc2)cc1
InChIInChI=1S/C21H28N2O2/c1-14(2)18-22-12-17(13-23-18)21(6,7)25-19(24)20(4,5)16-10-8-15(3)9-11-16/h8-14H,1-7H3
InChIKeyJPMULESOICOENW-UHFFFAOYSA-N
XLogP4.66
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-ylpyrimidin-5-yl)propan-2-yl 2-methyl-2-(4-methylphenyl)propanoate?
The IUPAC name of 2-(2-propan-2-ylpyrimidin-5-yl)propan-2-yl 2-methyl-2-(4-methylphenyl)propanoate (CID 177043660) is 2-(2-propan-2-ylpyrimidin-5-yl)propan-2-yl 2-methyl-2-(4-methylphenyl)propanoate.
What is the SMILES notation for 2-(2-propan-2-ylpyrimidin-5-yl)propan-2-yl 2-methyl-2-(4-methylphenyl)propanoate?
The canonical SMILES for 2-(2-propan-2-ylpyrimidin-5-yl)propan-2-yl 2-methyl-2-(4-methylphenyl)propanoate is Cc1ccc(C(C)(C)C(=O)OC(C)(C)c2cnc(C(C)C)nc2)cc1.
What is the InChIKey of 2-(2-propan-2-ylpyrimidin-5-yl)propan-2-yl 2-methyl-2-(4-methylphenyl)propanoate?
The InChIKey is JPMULESOICOENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-14(2)18-22-12-17(13-23-18)21(6,7)25-19(24)20(4,5)16-10-8-15(3)9-11-16/h8-14H,1-7H3.
What are the key properties of 2-(2-propan-2-ylpyrimidin-5-yl)propan-2-yl 2-methyl-2-(4-methylphenyl)propanoate?
2-(2-propan-2-ylpyrimidin-5-yl)propan-2-yl 2-methyl-2-(4-methylphenyl)propanoate has a molecular weight of 340.47 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-ylpyrimidin-5-yl)propan-2-yl 2-methyl-2-(4-methylphenyl)propanoate is sourced from PubChem (CID 177043660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).