[4-(5-methylpyrimidin-2-yl)phenyl] benzoate

C18H14N2O2 — CID 170244609

IUPAC[4-(5-methylpyrimidin-2-yl)phenyl] benzoate
SMILESCc1cnc(-c2ccc(OC(=O)c3ccccc3)cc2)nc1
InChIInChI=1S/C18H14N2O2/c1-13-11-19-17(20-12-13)14-7-9-16(10-8-14)22-18(21)15-5-3-2-4-6-15/h2-12H,1H3
InChIKeyRYRMVYPJUAAZND-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.67
Rot. Bonds3

About [4-(5-methylpyrimidin-2-yl)phenyl] benzoate

[4-(5-methylpyrimidin-2-yl)phenyl] benzoate (PubChem CID 170244609) has the molecular formula C18H14N2O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is [4-(5-methylpyrimidin-2-yl)phenyl] benzoate.

Molecular Properties

Compound Name[4-(5-methylpyrimidin-2-yl)phenyl] benzoate
PubChem CID170244609
Molecular FormulaC18H14N2O2
Molecular Weight290.32 g/mol
Exact Mass290.11
IUPAC Name[4-(5-methylpyrimidin-2-yl)phenyl] benzoate
SMILESCc1cnc(-c2ccc(OC(=O)c3ccccc3)cc2)nc1
InChIInChI=1S/C18H14N2O2/c1-13-11-19-17(20-12-13)14-7-9-16(10-8-14)22-18(21)15-5-3-2-4-6-15/h2-12H,1H3
InChIKeyRYRMVYPJUAAZND-UHFFFAOYSA-N
XLogP3.67
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) 2-(4-methylphenyl)pyrimidine-5-carboxylate
CID 23542854
formaldehyde;(4-methylphenyl) benzoate
CID 143467602
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CID 1115480
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
(4-methylphenyl) 4-(5-butan-2-ylpyrimidin-2-yl)benzoate
CID 20789552
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
phenyl 4-[(4-methylphenoxy)methoxy]benzoate
CID 21306270
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-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
CID 14669952
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
[4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate
CID 162123993

Frequently Asked Questions

What is the IUPAC name of [4-(5-methylpyrimidin-2-yl)phenyl] benzoate?
The IUPAC name of [4-(5-methylpyrimidin-2-yl)phenyl] benzoate (CID 170244609) is [4-(5-methylpyrimidin-2-yl)phenyl] benzoate.
What is the SMILES notation for [4-(5-methylpyrimidin-2-yl)phenyl] benzoate?
The canonical SMILES for [4-(5-methylpyrimidin-2-yl)phenyl] benzoate is Cc1cnc(-c2ccc(OC(=O)c3ccccc3)cc2)nc1.
What is the InChIKey of [4-(5-methylpyrimidin-2-yl)phenyl] benzoate?
The InChIKey is RYRMVYPJUAAZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2/c1-13-11-19-17(20-12-13)14-7-9-16(10-8-14)22-18(21)15-5-3-2-4-6-15/h2-12H,1H3.
What are the key properties of [4-(5-methylpyrimidin-2-yl)phenyl] benzoate?
[4-(5-methylpyrimidin-2-yl)phenyl] benzoate has a molecular weight of 290.32 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methylpyrimidin-2-yl)phenyl] benzoate is sourced from PubChem (CID 170244609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).