4-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methylpyrimidine

C17H17N3 — CID 1474545

IUPAC4-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methylpyrimidine
SMILESCc1nccc(-c2ccc(-n3c(C)ccc3C)cc2)n1
InChIInChI=1S/C17H17N3/c1-12-4-5-13(2)20(12)16-8-6-15(7-9-16)17-10-11-18-14(3)19-17/h4-11H,1-3H3
InChIKeyYKYCTAPCJHJHKJ-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.86
Rot. Bonds2

About 4-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methylpyrimidine

4-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methylpyrimidine (PubChem CID 1474545) has the molecular formula C17H17N3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methylpyrimidine.

Molecular Properties

Compound Name4-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methylpyrimidine
PubChem CID1474545
Molecular FormulaC17H17N3
Molecular Weight263.34 g/mol
Exact Mass263.14
IUPAC Name4-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methylpyrimidine
SMILESCc1nccc(-c2ccc(-n3c(C)ccc3C)cc2)n1
InChIInChI=1S/C17H17N3/c1-12-4-5-13(2)20(12)16-8-6-15(7-9-16)17-10-11-18-14(3)19-17/h4-11H,1-3H3
InChIKeyYKYCTAPCJHJHKJ-UHFFFAOYSA-N
XLogP3.86
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methylpyrimidine?
The IUPAC name of 4-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methylpyrimidine (CID 1474545) is 4-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methylpyrimidine.
What is the SMILES notation for 4-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methylpyrimidine?
The canonical SMILES for 4-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methylpyrimidine is Cc1nccc(-c2ccc(-n3c(C)ccc3C)cc2)n1.
What is the InChIKey of 4-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methylpyrimidine?
The InChIKey is YKYCTAPCJHJHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3/c1-12-4-5-13(2)20(12)16-8-6-15(7-9-16)17-10-11-18-14(3)19-17/h4-11H,1-3H3.
What are the key properties of 4-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methylpyrimidine?
4-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methylpyrimidine has a molecular weight of 263.34 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methylpyrimidine is sourced from PubChem (CID 1474545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).