7-[(3R,5S)-3,5-dimethylazepan-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

C15H23N5 — CID 138053520

IUPAC7-[(3R,5S)-3,5-dimethylazepan-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2ncnn2c(N2CC[C@@H](C)C[C@@H](C)C2)c1C
InChIInChI=1S/C15H23N5/c1-10-5-6-19(8-11(2)7-10)14-12(3)13(4)18-15-16-9-17-20(14)15/h9-11H,5-8H2,1-4H3/t10-,11-/m1/s1
InChIKeyXDRXMPGGEITYMN-GHMZBOCLSA-N
MW273.38 g/mol
LogP2.61
Rot. Bonds1

About 7-[(3R,5S)-3,5-dimethylazepan-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

7-[(3R,5S)-3,5-dimethylazepan-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 138053520) has the molecular formula C15H23N5 and a molecular weight of 273.38 g/mol. Its IUPAC name is 7-[(3R,5S)-3,5-dimethylazepan-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[(3R,5S)-3,5-dimethylazepan-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID138053520
Molecular FormulaC15H23N5
Molecular Weight273.38 g/mol
Exact Mass273.20
IUPAC Name7-[(3R,5S)-3,5-dimethylazepan-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2ncnn2c(N2CC[C@@H](C)C[C@@H](C)C2)c1C
InChIInChI=1S/C15H23N5/c1-10-5-6-19(8-11(2)7-10)14-12(3)13(4)18-15-16-9-17-20(14)15/h9-11H,5-8H2,1-4H3/t10-,11-/m1/s1
InChIKeyXDRXMPGGEITYMN-GHMZBOCLSA-N
XLogP2.61
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(3R,5S)-3,5-dimethylazepan-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[(3R,5S)-3,5-dimethylazepan-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 138053520) is 7-[(3R,5S)-3,5-dimethylazepan-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[(3R,5S)-3,5-dimethylazepan-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[(3R,5S)-3,5-dimethylazepan-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1nc2ncnn2c(N2CC[C@@H](C)C[C@@H](C)C2)c1C.
What is the InChIKey of 7-[(3R,5S)-3,5-dimethylazepan-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is XDRXMPGGEITYMN-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H23N5/c1-10-5-6-19(8-11(2)7-10)14-12(3)13(4)18-15-16-9-17-20(14)15/h9-11H,5-8H2,1-4H3/t10-,11-/m1/s1.
What are the key properties of 7-[(3R,5S)-3,5-dimethylazepan-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[(3R,5S)-3,5-dimethylazepan-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 273.38 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,5S)-3,5-dimethylazepan-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 138053520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).