(4-methylphenyl) 2-(4-methylphenyl)pyrimidine-5-carboxylate

C19H16N2O2 — CID 23542854

IUPAC(4-methylphenyl) 2-(4-methylphenyl)pyrimidine-5-carboxylate
SMILESCc1ccc(OC(=O)c2cnc(-c3ccc(C)cc3)nc2)cc1
InChIInChI=1S/C19H16N2O2/c1-13-3-7-15(8-4-13)18-20-11-16(12-21-18)19(22)23-17-9-5-14(2)6-10-17/h3-12H,1-2H3
InChIKeyDEVUTGHRTKJPGS-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.98
Rot. Bonds3

About (4-methylphenyl) 2-(4-methylphenyl)pyrimidine-5-carboxylate

(4-methylphenyl) 2-(4-methylphenyl)pyrimidine-5-carboxylate (PubChem CID 23542854) has the molecular formula C19H16N2O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is (4-methylphenyl) 2-(4-methylphenyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 2-(4-methylphenyl)pyrimidine-5-carboxylate
PubChem CID23542854
Molecular FormulaC19H16N2O2
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC Name(4-methylphenyl) 2-(4-methylphenyl)pyrimidine-5-carboxylate
SMILESCc1ccc(OC(=O)c2cnc(-c3ccc(C)cc3)nc2)cc1
InChIInChI=1S/C19H16N2O2/c1-13-3-7-15(8-4-13)18-20-11-16(12-21-18)19(22)23-17-9-5-14(2)6-10-17/h3-12H,1-2H3
InChIKeyDEVUTGHRTKJPGS-UHFFFAOYSA-N
XLogP3.98
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2-(4-methylphenyl)pyrimidine-5-carboxylate?
The IUPAC name of (4-methylphenyl) 2-(4-methylphenyl)pyrimidine-5-carboxylate (CID 23542854) is (4-methylphenyl) 2-(4-methylphenyl)pyrimidine-5-carboxylate.
What is the SMILES notation for (4-methylphenyl) 2-(4-methylphenyl)pyrimidine-5-carboxylate?
The canonical SMILES for (4-methylphenyl) 2-(4-methylphenyl)pyrimidine-5-carboxylate is Cc1ccc(OC(=O)c2cnc(-c3ccc(C)cc3)nc2)cc1.
What is the InChIKey of (4-methylphenyl) 2-(4-methylphenyl)pyrimidine-5-carboxylate?
The InChIKey is DEVUTGHRTKJPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2/c1-13-3-7-15(8-4-13)18-20-11-16(12-21-18)19(22)23-17-9-5-14(2)6-10-17/h3-12H,1-2H3.
What are the key properties of (4-methylphenyl) 2-(4-methylphenyl)pyrimidine-5-carboxylate?
(4-methylphenyl) 2-(4-methylphenyl)pyrimidine-5-carboxylate has a molecular weight of 304.35 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2-(4-methylphenyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 23542854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).