2,5-dimethyl-7-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

C18H21N5O — CID 166251605

IUPAC2,5-dimethyl-7-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(N2CCC[C@H]2COc2ccccc2)n2nc(C)nc2n1
InChIInChI=1S/C18H21N5O/c1-13-11-17(23-18(19-13)20-14(2)21-23)22-10-6-7-15(22)12-24-16-8-4-3-5-9-16/h3-5,8-9,11,15H,6-7,10,12H2,1-2H3/t15-/m0/s1
InChIKeyJIVJCEVUNUIRIM-HNNXBMFYSA-N
MW323.40 g/mol
LogP2.79
Rot. Bonds4

About 2,5-dimethyl-7-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

2,5-dimethyl-7-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 166251605) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 2,5-dimethyl-7-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2,5-dimethyl-7-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID166251605
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name2,5-dimethyl-7-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(N2CCC[C@H]2COc2ccccc2)n2nc(C)nc2n1
InChIInChI=1S/C18H21N5O/c1-13-11-17(23-18(19-13)20-14(2)21-23)22-10-6-7-15(22)12-24-16-8-4-3-5-9-16/h3-5,8-9,11,15H,6-7,10,12H2,1-2H3/t15-/m0/s1
InChIKeyJIVJCEVUNUIRIM-HNNXBMFYSA-N
XLogP2.79
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-7-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2,5-dimethyl-7-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 166251605) is 2,5-dimethyl-7-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2,5-dimethyl-7-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2,5-dimethyl-7-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(N2CCC[C@H]2COc2ccccc2)n2nc(C)nc2n1.
What is the InChIKey of 2,5-dimethyl-7-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is JIVJCEVUNUIRIM-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-13-11-17(23-18(19-13)20-14(2)21-23)22-10-6-7-15(22)12-24-16-8-4-3-5-9-16/h3-5,8-9,11,15H,6-7,10,12H2,1-2H3/t15-/m0/s1.
What are the key properties of 2,5-dimethyl-7-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
2,5-dimethyl-7-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 323.40 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-7-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 166251605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).