4-(4-tert-butylphenyl)-6-chloro-2-propylpyrimidine

C17H21ClN2 — CID 80946463

IUPAC4-(4-tert-butylphenyl)-6-chloro-2-propylpyrimidine
SMILESCCCc1nc(Cl)cc(-c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C17H21ClN2/c1-5-6-16-19-14(11-15(18)20-16)12-7-9-13(10-8-12)17(2,3)4/h7-11H,5-6H2,1-4H3
InChIKeyQUVGYHHZYVULMK-UHFFFAOYSA-N
MW288.82 g/mol
LogP5.05
Rot. Bonds3

About 4-(4-tert-butylphenyl)-6-chloro-2-propylpyrimidine

4-(4-tert-butylphenyl)-6-chloro-2-propylpyrimidine (PubChem CID 80946463) has the molecular formula C17H21ClN2 and a molecular weight of 288.82 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-6-chloro-2-propylpyrimidine.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-6-chloro-2-propylpyrimidine
PubChem CID80946463
Molecular FormulaC17H21ClN2
Molecular Weight288.82 g/mol
Exact Mass288.14
IUPAC Name4-(4-tert-butylphenyl)-6-chloro-2-propylpyrimidine
SMILESCCCc1nc(Cl)cc(-c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C17H21ClN2/c1-5-6-16-19-14(11-15(18)20-16)12-7-9-13(10-8-12)17(2,3)4/h7-11H,5-6H2,1-4H3
InChIKeyQUVGYHHZYVULMK-UHFFFAOYSA-N
XLogP5.05
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.82
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-6-chloro-2-propylpyrimidine?
The IUPAC name of 4-(4-tert-butylphenyl)-6-chloro-2-propylpyrimidine (CID 80946463) is 4-(4-tert-butylphenyl)-6-chloro-2-propylpyrimidine.
What is the SMILES notation for 4-(4-tert-butylphenyl)-6-chloro-2-propylpyrimidine?
The canonical SMILES for 4-(4-tert-butylphenyl)-6-chloro-2-propylpyrimidine is CCCc1nc(Cl)cc(-c2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 4-(4-tert-butylphenyl)-6-chloro-2-propylpyrimidine?
The InChIKey is QUVGYHHZYVULMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2/c1-5-6-16-19-14(11-15(18)20-16)12-7-9-13(10-8-12)17(2,3)4/h7-11H,5-6H2,1-4H3.
What are the key properties of 4-(4-tert-butylphenyl)-6-chloro-2-propylpyrimidine?
4-(4-tert-butylphenyl)-6-chloro-2-propylpyrimidine has a molecular weight of 288.82 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-6-chloro-2-propylpyrimidine is sourced from PubChem (CID 80946463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).