2-tert-butyl-5-[5-tert-butyl-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]pyrimidine

C22H29N5 — CID 118880322

IUPAC2-tert-butyl-5-[5-tert-butyl-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]pyrimidine
SMILESCc1cccc(C)c1-n1c(-c2cnc(C(C)(C)C)nc2)nnc1C(C)(C)C
InChIInChI=1S/C22H29N5/c1-14-10-9-11-15(2)17(14)27-18(25-26-20(27)22(6,7)8)16-12-23-19(24-13-16)21(3,4)5/h9-13H,1-8H3
InChIKeyMYOOFAMBNQUCTN-UHFFFAOYSA-N
MW363.51 g/mol
LogP4.94
Rot. Bonds2

About 2-tert-butyl-5-[5-tert-butyl-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]pyrimidine

2-tert-butyl-5-[5-tert-butyl-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]pyrimidine (PubChem CID 118880322) has the molecular formula C22H29N5 and a molecular weight of 363.51 g/mol. Its IUPAC name is 2-tert-butyl-5-[5-tert-butyl-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-5-[5-tert-butyl-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]pyrimidine
PubChem CID118880322
Molecular FormulaC22H29N5
Molecular Weight363.51 g/mol
Exact Mass363.24
IUPAC Name2-tert-butyl-5-[5-tert-butyl-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]pyrimidine
SMILESCc1cccc(C)c1-n1c(-c2cnc(C(C)(C)C)nc2)nnc1C(C)(C)C
InChIInChI=1S/C22H29N5/c1-14-10-9-11-15(2)17(14)27-18(25-26-20(27)22(6,7)8)16-12-23-19(24-13-16)21(3,4)5/h9-13H,1-8H3
InChIKeyMYOOFAMBNQUCTN-UHFFFAOYSA-N
XLogP4.94
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[5-tert-butyl-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]pyrimidine?
The IUPAC name of 2-tert-butyl-5-[5-tert-butyl-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]pyrimidine (CID 118880322) is 2-tert-butyl-5-[5-tert-butyl-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]pyrimidine.
What is the SMILES notation for 2-tert-butyl-5-[5-tert-butyl-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]pyrimidine?
The canonical SMILES for 2-tert-butyl-5-[5-tert-butyl-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]pyrimidine is Cc1cccc(C)c1-n1c(-c2cnc(C(C)(C)C)nc2)nnc1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-5-[5-tert-butyl-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]pyrimidine?
The InChIKey is MYOOFAMBNQUCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5/c1-14-10-9-11-15(2)17(14)27-18(25-26-20(27)22(6,7)8)16-12-23-19(24-13-16)21(3,4)5/h9-13H,1-8H3.
What are the key properties of 2-tert-butyl-5-[5-tert-butyl-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]pyrimidine?
2-tert-butyl-5-[5-tert-butyl-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]pyrimidine has a molecular weight of 363.51 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[5-tert-butyl-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]pyrimidine is sourced from PubChem (CID 118880322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).