(4-phenylphenyl) 2,4,6-trichloropyrimidine-5-carboxylate

C17H9Cl3N2O2 — CID 71411971

IUPAC(4-phenylphenyl) 2,4,6-trichloropyrimidine-5-carboxylate
SMILESO=C(Oc1ccc(-c2ccccc2)cc1)c1c(Cl)nc(Cl)nc1Cl
InChIInChI=1S/C17H9Cl3N2O2/c18-14-13(15(19)22-17(20)21-14)16(23)24-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
InChIKeyNXVYFASPSICHJB-UHFFFAOYSA-N
MW379.63 g/mol
LogP5.32
Rot. Bonds3

About (4-phenylphenyl) 2,4,6-trichloropyrimidine-5-carboxylate

(4-phenylphenyl) 2,4,6-trichloropyrimidine-5-carboxylate (PubChem CID 71411971) has the molecular formula C17H9Cl3N2O2 and a molecular weight of 379.63 g/mol. Its IUPAC name is (4-phenylphenyl) 2,4,6-trichloropyrimidine-5-carboxylate.

Molecular Properties

Compound Name(4-phenylphenyl) 2,4,6-trichloropyrimidine-5-carboxylate
PubChem CID71411971
Molecular FormulaC17H9Cl3N2O2
Molecular Weight379.63 g/mol
Exact Mass377.97
IUPAC Name(4-phenylphenyl) 2,4,6-trichloropyrimidine-5-carboxylate
SMILESO=C(Oc1ccc(-c2ccccc2)cc1)c1c(Cl)nc(Cl)nc1Cl
InChIInChI=1S/C17H9Cl3N2O2/c18-14-13(15(19)22-17(20)21-14)16(23)24-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
InChIKeyNXVYFASPSICHJB-UHFFFAOYSA-N
XLogP5.32
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.63
LogP ≤ 55.32
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-phenylphenyl) 2,4,6-trichloropyrimidine-5-carboxylate?
The IUPAC name of (4-phenylphenyl) 2,4,6-trichloropyrimidine-5-carboxylate (CID 71411971) is (4-phenylphenyl) 2,4,6-trichloropyrimidine-5-carboxylate.
What is the SMILES notation for (4-phenylphenyl) 2,4,6-trichloropyrimidine-5-carboxylate?
The canonical SMILES for (4-phenylphenyl) 2,4,6-trichloropyrimidine-5-carboxylate is O=C(Oc1ccc(-c2ccccc2)cc1)c1c(Cl)nc(Cl)nc1Cl.
What is the InChIKey of (4-phenylphenyl) 2,4,6-trichloropyrimidine-5-carboxylate?
The InChIKey is NXVYFASPSICHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl3N2O2/c18-14-13(15(19)22-17(20)21-14)16(23)24-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H.
What are the key properties of (4-phenylphenyl) 2,4,6-trichloropyrimidine-5-carboxylate?
(4-phenylphenyl) 2,4,6-trichloropyrimidine-5-carboxylate has a molecular weight of 379.63 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) 2,4,6-trichloropyrimidine-5-carboxylate is sourced from PubChem (CID 71411971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).