2-[[(3S)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine

C18H21N5O2 — CID 124754070

IUPAC2-[[(3S)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cccc([C@@H]2CCN(Cc3nc4ncccn4n3)C2)c1OC
InChIInChI=1S/C18H21N5O2/c1-24-15-6-3-5-14(17(15)25-2)13-7-10-22(11-13)12-16-20-18-19-8-4-9-23(18)21-16/h3-6,8-9,13H,7,10-12H2,1-2H3/t13-/m1/s1
InChIKeyNFSSIOXRPBMDHA-CYBMUJFWSA-N
MW339.40 g/mol
LogP2.13
Rot. Bonds5

About 2-[[(3S)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine

2-[[(3S)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 124754070) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-[[(3S)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[[(3S)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID124754070
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name2-[[(3S)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cccc([C@@H]2CCN(Cc3nc4ncccn4n3)C2)c1OC
InChIInChI=1S/C18H21N5O2/c1-24-15-6-3-5-14(17(15)25-2)13-7-10-22(11-13)12-16-20-18-19-8-4-9-23(18)21-16/h3-6,8-9,13H,7,10-12H2,1-2H3/t13-/m1/s1
InChIKeyNFSSIOXRPBMDHA-CYBMUJFWSA-N
XLogP2.13
TPSA64.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole
CID 134700481
5-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 131925255
5-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-ethyl-1,2,4-triazole
CID 77083033
4-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-phenyltriazole
CID 56898354
5-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-pyridin-3-yl-1,2-oxazole
CID 135089018
2-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole
CID 135106989
1-cyclopropyl-2,3-dimethoxybenzene
CID 22923325
3-[5-chloro-4-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole
CID 131941768
N-[4-(2,3-dimethoxyphenoxy)cyclohexyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 176504888
4-[(3R)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-1-methyl-6-propylpyrazolo[5,4-d]pyrimidine
CID 95871874
2-[[3-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyrrole
CID 75482891
1-[(2,3-dimethoxyphenyl)methyl]-N-methylpyrrolidin-3-amine
CID 113281872

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[[(3S)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 124754070) is 2-[[(3S)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[[(3S)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[[(3S)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine is COc1cccc([C@@H]2CCN(Cc3nc4ncccn4n3)C2)c1OC.
What is the InChIKey of 2-[[(3S)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is NFSSIOXRPBMDHA-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-24-15-6-3-5-14(17(15)25-2)13-7-10-22(11-13)12-16-20-18-19-8-4-9-23(18)21-16/h3-6,8-9,13H,7,10-12H2,1-2H3/t13-/m1/s1.
What are the key properties of 2-[[(3S)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
2-[[(3S)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 339.40 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 124754070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).