(2,6-dimethoxyphenyl)-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-1-yl]methanone

C18H19N5O3 — CID 92600497

IUPAC(2,6-dimethoxyphenyl)-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-1-yl]methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCC[C@H]1c1ccnc2ncnn12
InChIInChI=1S/C18H19N5O3/c1-25-14-6-3-7-15(26-2)16(14)17(24)22-10-4-5-12(22)13-8-9-19-18-20-11-21-23(13)18/h3,6-9,11-12H,4-5,10H2,1-2H3/t12-/m0/s1
InChIKeyVXANLRCKEIAIAZ-LBPRGKRZSA-N
MW353.38 g/mol
LogP2.12
Rot. Bonds4

About (2,6-dimethoxyphenyl)-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-1-yl]methanone

(2,6-dimethoxyphenyl)-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-1-yl]methanone (PubChem CID 92600497) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is (2,6-dimethoxyphenyl)-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethoxyphenyl)-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-1-yl]methanone
PubChem CID92600497
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name(2,6-dimethoxyphenyl)-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-1-yl]methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCC[C@H]1c1ccnc2ncnn12
InChIInChI=1S/C18H19N5O3/c1-25-14-6-3-7-15(26-2)16(14)17(24)22-10-4-5-12(22)13-8-9-19-18-20-11-21-23(13)18/h3,6-9,11-12H,4-5,10H2,1-2H3/t12-/m0/s1
InChIKeyVXANLRCKEIAIAZ-LBPRGKRZSA-N
XLogP2.12
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-methoxyphenyl)-1-[2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-1-yl]ethanone
CID 110218844
2-(3-fluorophenyl)-1-[2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-1-yl]ethanone
CID 110218849
2-(3-methylphenyl)-1-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethanone
CID 92560694
(2,6-dimethoxyphenyl)-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 95053428
2-(4-ethoxyphenyl)-1-[(2R)-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethanone
CID 92593704
(2,6-dimethoxyphenyl)-[(2R)-2-methylpyrrolidin-1-yl]methanone
CID 142809150
2-[1-(2,6-dimethoxybenzoyl)pyrrolidin-2-yl]acetic acid
CID 61371256
(2,6-dimethoxyphenyl)-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone
CID 50747261
(2,6-dimethoxyphenyl)-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methanone
CID 92893574
(2,6-dimethoxyphenyl)-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]methanone
CID 92600499
(2,6-dimethoxyphenyl)-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone
CID 92731482
(2S)-1-(2,6-dimethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 42256587

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxyphenyl)-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2,6-dimethoxyphenyl)-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-1-yl]methanone (CID 92600497) is (2,6-dimethoxyphenyl)-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,6-dimethoxyphenyl)-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,6-dimethoxyphenyl)-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-1-yl]methanone is COc1cccc(OC)c1C(=O)N1CCC[C@H]1c1ccnc2ncnn12.
What is the InChIKey of (2,6-dimethoxyphenyl)-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-1-yl]methanone?
The InChIKey is VXANLRCKEIAIAZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-25-14-6-3-7-15(26-2)16(14)17(24)22-10-4-5-12(22)13-8-9-19-18-20-11-21-23(13)18/h3,6-9,11-12H,4-5,10H2,1-2H3/t12-/m0/s1.
What are the key properties of (2,6-dimethoxyphenyl)-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-1-yl]methanone?
(2,6-dimethoxyphenyl)-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-1-yl]methanone has a molecular weight of 353.38 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethoxyphenyl)-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 92600497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).