4-(4-tert-butylphenoxy)-5-methoxy-2-phenylpyrimidine

C21H22N2O2 — CID 1472559

IUPAC4-(4-tert-butylphenoxy)-5-methoxy-2-phenylpyrimidine
SMILESCOc1cnc(-c2ccccc2)nc1Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H22N2O2/c1-21(2,3)16-10-12-17(13-11-16)25-20-18(24-4)14-22-19(23-20)15-8-6-5-7-9-15/h5-14H,1-4H3
InChIKeyUVTPQMAVSUAXIZ-UHFFFAOYSA-N
MW334.42 g/mol
LogP5.24
Rot. Bonds4

About 4-(4-tert-butylphenoxy)-5-methoxy-2-phenylpyrimidine

4-(4-tert-butylphenoxy)-5-methoxy-2-phenylpyrimidine (PubChem CID 1472559) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-(4-tert-butylphenoxy)-5-methoxy-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(4-tert-butylphenoxy)-5-methoxy-2-phenylpyrimidine
PubChem CID1472559
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name4-(4-tert-butylphenoxy)-5-methoxy-2-phenylpyrimidine
SMILESCOc1cnc(-c2ccccc2)nc1Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H22N2O2/c1-21(2,3)16-10-12-17(13-11-16)25-20-18(24-4)14-22-19(23-20)15-8-6-5-7-9-15/h5-14H,1-4H3
InChIKeyUVTPQMAVSUAXIZ-UHFFFAOYSA-N
XLogP5.24
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.42
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenoxy)-5-methoxy-2-phenylpyrimidine?
The IUPAC name of 4-(4-tert-butylphenoxy)-5-methoxy-2-phenylpyrimidine (CID 1472559) is 4-(4-tert-butylphenoxy)-5-methoxy-2-phenylpyrimidine.
What is the SMILES notation for 4-(4-tert-butylphenoxy)-5-methoxy-2-phenylpyrimidine?
The canonical SMILES for 4-(4-tert-butylphenoxy)-5-methoxy-2-phenylpyrimidine is COc1cnc(-c2ccccc2)nc1Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-(4-tert-butylphenoxy)-5-methoxy-2-phenylpyrimidine?
The InChIKey is UVTPQMAVSUAXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-21(2,3)16-10-12-17(13-11-16)25-20-18(24-4)14-22-19(23-20)15-8-6-5-7-9-15/h5-14H,1-4H3.
What are the key properties of 4-(4-tert-butylphenoxy)-5-methoxy-2-phenylpyrimidine?
4-(4-tert-butylphenoxy)-5-methoxy-2-phenylpyrimidine has a molecular weight of 334.42 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenoxy)-5-methoxy-2-phenylpyrimidine is sourced from PubChem (CID 1472559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).