2-chloro-4,6-bis(3,5-ditert-butylphenyl)pyrimidine

C32H43ClN2 — CID 157322208

IUPAC2-chloro-4,6-bis(3,5-ditert-butylphenyl)pyrimidine
SMILESCC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(Cl)n2)cc(C(C)(C)C)c1
InChIInChI=1S/C32H43ClN2/c1-29(2,3)22-13-20(14-23(17-22)30(4,5)6)26-19-27(35-28(33)34-26)21-15-24(31(7,8)9)18-25(16-21)32(10,11)12/h13-19H,1-12H3
InChIKeyKNVNNIGJVWPFIN-UHFFFAOYSA-N
MW491.16 g/mol
LogP9.65
Rot. Bonds2

About 2-chloro-4,6-bis(3,5-ditert-butylphenyl)pyrimidine

2-chloro-4,6-bis(3,5-ditert-butylphenyl)pyrimidine (PubChem CID 157322208) has the molecular formula C32H43ClN2 and a molecular weight of 491.16 g/mol. Its IUPAC name is 2-chloro-4,6-bis(3,5-ditert-butylphenyl)pyrimidine.

Molecular Properties

Compound Name2-chloro-4,6-bis(3,5-ditert-butylphenyl)pyrimidine
PubChem CID157322208
Molecular FormulaC32H43ClN2
Molecular Weight491.16 g/mol
Exact Mass490.31
IUPAC Name2-chloro-4,6-bis(3,5-ditert-butylphenyl)pyrimidine
SMILESCC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(Cl)n2)cc(C(C)(C)C)c1
InChIInChI=1S/C32H43ClN2/c1-29(2,3)22-13-20(14-23(17-22)30(4,5)6)26-19-27(35-28(33)34-26)21-15-24(31(7,8)9)18-25(16-21)32(10,11)12/h13-19H,1-12H3
InChIKeyKNVNNIGJVWPFIN-UHFFFAOYSA-N
XLogP9.65
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.16
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,6-bis(3,5-ditert-butylphenyl)pyrimidine?
The IUPAC name of 2-chloro-4,6-bis(3,5-ditert-butylphenyl)pyrimidine (CID 157322208) is 2-chloro-4,6-bis(3,5-ditert-butylphenyl)pyrimidine.
What is the SMILES notation for 2-chloro-4,6-bis(3,5-ditert-butylphenyl)pyrimidine?
The canonical SMILES for 2-chloro-4,6-bis(3,5-ditert-butylphenyl)pyrimidine is CC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(Cl)n2)cc(C(C)(C)C)c1.
What is the InChIKey of 2-chloro-4,6-bis(3,5-ditert-butylphenyl)pyrimidine?
The InChIKey is KNVNNIGJVWPFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClN2/c1-29(2,3)22-13-20(14-23(17-22)30(4,5)6)26-19-27(35-28(33)34-26)21-15-24(31(7,8)9)18-25(16-21)32(10,11)12/h13-19H,1-12H3.
What are the key properties of 2-chloro-4,6-bis(3,5-ditert-butylphenyl)pyrimidine?
2-chloro-4,6-bis(3,5-ditert-butylphenyl)pyrimidine has a molecular weight of 491.16 g/mol, XLogP of 9.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,6-bis(3,5-ditert-butylphenyl)pyrimidine is sourced from PubChem (CID 157322208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).