ethyl 4-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzoate

C22H22N2O2 — CID 69230482

IUPACethyl 4-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccnc(-c3ccc(C(C)C)cc3)n2)cc1
InChIInChI=1S/C22H22N2O2/c1-4-26-22(25)19-11-7-17(8-12-19)20-13-14-23-21(24-20)18-9-5-16(6-10-18)15(2)3/h5-15H,4H2,1-3H3
InChIKeyNFGGOPVNPDCAJH-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.11
Rot. Bonds5

About ethyl 4-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzoate

ethyl 4-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzoate (PubChem CID 69230482) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is ethyl 4-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzoate
PubChem CID69230482
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Nameethyl 4-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccnc(-c3ccc(C(C)C)cc3)n2)cc1
InChIInChI=1S/C22H22N2O2/c1-4-26-22(25)19-11-7-17(8-12-19)20-13-14-23-21(24-20)18-9-5-16(6-10-18)15(2)3/h5-15H,4H2,1-3H3
InChIKeyNFGGOPVNPDCAJH-UHFFFAOYSA-N
XLogP5.11
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(2-chloropyrimidin-4-yl)benzoate
CID 11065261
ethyl 4-[4-(1-hydroxyethyl)phenyl]benzoate
CID 14425758
ethyl 4-(5-hydroxy-2-pyridinyl)benzoate
CID 53229560
ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate
CID 108954393
ethyl 4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 682450
ethyl 4-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112877726
(2-amino-2-oxoethyl) 4-propan-2-ylbenzoate
CID 2505465
ethyl 4-(6-chloropyrimidin-4-yl)benzoate
CID 24902046
ethyl 6-(4-propan-2-ylphenoxy)pyridine-3-carboxylate
CID 23148939
ethyl 2-(4-propan-2-ylphenyl)benzoate
CID 59820247
4-[2-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]benzoic acid
CID 143556777
ethane;propyl 4-propan-2-ylbenzoate
CID 164925093

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzoate?
The IUPAC name of ethyl 4-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzoate (CID 69230482) is ethyl 4-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzoate.
What is the SMILES notation for ethyl 4-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzoate?
The canonical SMILES for ethyl 4-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzoate is CCOC(=O)c1ccc(-c2ccnc(-c3ccc(C(C)C)cc3)n2)cc1.
What is the InChIKey of ethyl 4-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzoate?
The InChIKey is NFGGOPVNPDCAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-4-26-22(25)19-11-7-17(8-12-19)20-13-14-23-21(24-20)18-9-5-16(6-10-18)15(2)3/h5-15H,4H2,1-3H3.
What are the key properties of ethyl 4-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzoate?
ethyl 4-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzoate has a molecular weight of 346.43 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzoate is sourced from PubChem (CID 69230482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).