3-(2-tert-butylpyrimidin-4-yl)-1,6-dimethylindole

C18H21N3 — CID 173339595

IUPAC3-(2-tert-butylpyrimidin-4-yl)-1,6-dimethylindole
SMILESCc1ccc2c(-c3ccnc(C(C)(C)C)n3)cn(C)c2c1
InChIInChI=1S/C18H21N3/c1-12-6-7-13-14(11-21(5)16(13)10-12)15-8-9-19-17(20-15)18(2,3)4/h6-11H,1-5H3
InChIKeyFEHKRNJAHQQRDJ-UHFFFAOYSA-N
MW279.39 g/mol
LogP4.24
Rot. Bonds1

About 3-(2-tert-butylpyrimidin-4-yl)-1,6-dimethylindole

3-(2-tert-butylpyrimidin-4-yl)-1,6-dimethylindole (PubChem CID 173339595) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 3-(2-tert-butylpyrimidin-4-yl)-1,6-dimethylindole.

Molecular Properties

Compound Name3-(2-tert-butylpyrimidin-4-yl)-1,6-dimethylindole
PubChem CID173339595
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name3-(2-tert-butylpyrimidin-4-yl)-1,6-dimethylindole
SMILESCc1ccc2c(-c3ccnc(C(C)(C)C)n3)cn(C)c2c1
InChIInChI=1S/C18H21N3/c1-12-6-7-13-14(11-21(5)16(13)10-12)15-8-9-19-17(20-15)18(2,3)4/h6-11H,1-5H3
InChIKeyFEHKRNJAHQQRDJ-UHFFFAOYSA-N
XLogP4.24
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butylpyrimidin-4-yl)-1,6-dimethylindole?
The IUPAC name of 3-(2-tert-butylpyrimidin-4-yl)-1,6-dimethylindole (CID 173339595) is 3-(2-tert-butylpyrimidin-4-yl)-1,6-dimethylindole.
What is the SMILES notation for 3-(2-tert-butylpyrimidin-4-yl)-1,6-dimethylindole?
The canonical SMILES for 3-(2-tert-butylpyrimidin-4-yl)-1,6-dimethylindole is Cc1ccc2c(-c3ccnc(C(C)(C)C)n3)cn(C)c2c1.
What is the InChIKey of 3-(2-tert-butylpyrimidin-4-yl)-1,6-dimethylindole?
The InChIKey is FEHKRNJAHQQRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-12-6-7-13-14(11-21(5)16(13)10-12)15-8-9-19-17(20-15)18(2,3)4/h6-11H,1-5H3.
What are the key properties of 3-(2-tert-butylpyrimidin-4-yl)-1,6-dimethylindole?
3-(2-tert-butylpyrimidin-4-yl)-1,6-dimethylindole has a molecular weight of 279.39 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butylpyrimidin-4-yl)-1,6-dimethylindole is sourced from PubChem (CID 173339595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).