5-(4-methylphenyl)-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine

C27H20N4 — CID 21044112

IUPAC5-(4-methylphenyl)-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine
SMILESCc1ccc(-c2cnc(-c3ccc(-c4cnc(-c5ccccc5)nc4)cc3)nc2)cc1
InChIInChI=1S/C27H20N4/c1-19-7-9-20(10-8-19)24-15-30-27(31-16-24)23-13-11-21(12-14-23)25-17-28-26(29-18-25)22-5-3-2-4-6-22/h2-18H,1H3
InChIKeyZYORBVSFJQHWGH-UHFFFAOYSA-N
MW400.49 g/mol
LogP6.24
Rot. Bonds4

About 5-(4-methylphenyl)-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine

5-(4-methylphenyl)-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine (PubChem CID 21044112) has the molecular formula C27H20N4 and a molecular weight of 400.49 g/mol. Its IUPAC name is 5-(4-methylphenyl)-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine.

Molecular Properties

Compound Name5-(4-methylphenyl)-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine
PubChem CID21044112
Molecular FormulaC27H20N4
Molecular Weight400.49 g/mol
Exact Mass400.17
IUPAC Name5-(4-methylphenyl)-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine
SMILESCc1ccc(-c2cnc(-c3ccc(-c4cnc(-c5ccccc5)nc4)cc3)nc2)cc1
InChIInChI=1S/C27H20N4/c1-19-7-9-20(10-8-19)24-15-30-27(31-16-24)23-13-11-21(12-14-23)25-17-28-26(29-18-25)22-5-3-2-4-6-22/h2-18H,1H3
InChIKeyZYORBVSFJQHWGH-UHFFFAOYSA-N
XLogP6.24
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.49
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine?
The IUPAC name of 5-(4-methylphenyl)-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine (CID 21044112) is 5-(4-methylphenyl)-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine.
What is the SMILES notation for 5-(4-methylphenyl)-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine?
The canonical SMILES for 5-(4-methylphenyl)-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine is Cc1ccc(-c2cnc(-c3ccc(-c4cnc(-c5ccccc5)nc4)cc3)nc2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine?
The InChIKey is ZYORBVSFJQHWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4/c1-19-7-9-20(10-8-19)24-15-30-27(31-16-24)23-13-11-21(12-14-23)25-17-28-26(29-18-25)22-5-3-2-4-6-22/h2-18H,1H3.
What are the key properties of 5-(4-methylphenyl)-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine?
5-(4-methylphenyl)-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine has a molecular weight of 400.49 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine is sourced from PubChem (CID 21044112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).