(4-methylphenyl) 4-(5-butan-2-ylpyrimidin-2-yl)benzoate

C22H22N2O2 — CID 20789552

IUPAC(4-methylphenyl) 4-(5-butan-2-ylpyrimidin-2-yl)benzoate
SMILESCCC(C)c1cnc(-c2ccc(C(=O)Oc3ccc(C)cc3)cc2)nc1
InChIInChI=1S/C22H22N2O2/c1-4-16(3)19-13-23-21(24-14-19)17-7-9-18(10-8-17)22(25)26-20-11-5-15(2)6-12-20/h5-14,16H,4H2,1-3H3
InChIKeyUGGQTNZMCISWOB-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.18
Rot. Bonds5

About (4-methylphenyl) 4-(5-butan-2-ylpyrimidin-2-yl)benzoate

(4-methylphenyl) 4-(5-butan-2-ylpyrimidin-2-yl)benzoate (PubChem CID 20789552) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is (4-methylphenyl) 4-(5-butan-2-ylpyrimidin-2-yl)benzoate.

Molecular Properties

Compound Name(4-methylphenyl) 4-(5-butan-2-ylpyrimidin-2-yl)benzoate
PubChem CID20789552
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name(4-methylphenyl) 4-(5-butan-2-ylpyrimidin-2-yl)benzoate
SMILESCCC(C)c1cnc(-c2ccc(C(=O)Oc3ccc(C)cc3)cc2)nc1
InChIInChI=1S/C22H22N2O2/c1-4-16(3)19-13-23-21(24-14-19)17-7-9-18(10-8-17)22(25)26-20-11-5-15(2)6-12-20/h5-14,16H,4H2,1-3H3
InChIKeyUGGQTNZMCISWOB-UHFFFAOYSA-N
XLogP5.18
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 ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-methylphenyl) 4-(5-butan-2-ylpyrimidin-2-yl)benzoate 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

(4-methylphenyl) 2-(4-methylphenyl)pyrimidine-5-carboxylate
CID 23542854
[4-(5-methylpyrimidin-2-yl)phenyl] benzoate
CID 170244609
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
(4-methylphenyl) 4-propan-2-ylbenzoate
CID 1406523
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
[4-[(2S)-2-methylbutyl]phenyl] 4-(5-butylpyrimidin-2-yl)benzoate
CID 18632531
[4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate
CID 162123993
(4-methylphenyl) 4-butoxybenzoate
CID 23011518
[4-[(2S)-2-methylbutyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
CID 18632537
ethane;[4-[(4-methylphenoxy)methoxy]phenyl] 4-methylbenzoate
CID 90859529

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 4-(5-butan-2-ylpyrimidin-2-yl)benzoate?
The IUPAC name of (4-methylphenyl) 4-(5-butan-2-ylpyrimidin-2-yl)benzoate (CID 20789552) is (4-methylphenyl) 4-(5-butan-2-ylpyrimidin-2-yl)benzoate.
What is the SMILES notation for (4-methylphenyl) 4-(5-butan-2-ylpyrimidin-2-yl)benzoate?
The canonical SMILES for (4-methylphenyl) 4-(5-butan-2-ylpyrimidin-2-yl)benzoate is CCC(C)c1cnc(-c2ccc(C(=O)Oc3ccc(C)cc3)cc2)nc1.
What is the InChIKey of (4-methylphenyl) 4-(5-butan-2-ylpyrimidin-2-yl)benzoate?
The InChIKey is UGGQTNZMCISWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-4-16(3)19-13-23-21(24-14-19)17-7-9-18(10-8-17)22(25)26-20-11-5-15(2)6-12-20/h5-14,16H,4H2,1-3H3.
What are the key properties of (4-methylphenyl) 4-(5-butan-2-ylpyrimidin-2-yl)benzoate?
(4-methylphenyl) 4-(5-butan-2-ylpyrimidin-2-yl)benzoate has a molecular weight of 346.43 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 4-(5-butan-2-ylpyrimidin-2-yl)benzoate is sourced from PubChem (CID 20789552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).