methyl 2-[[7-amino-6-(3,4-dimethoxyphenyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate

C19H23N5O4S — CID 16653746

IUPACmethyl 2-[[7-amino-6-(3,4-dimethoxyphenyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc2nc(C(C)C)c(-c3ccc(OC)c(OC)c3)c(N)n2n1
InChIInChI=1S/C19H23N5O4S/c1-10(2)16-15(11-6-7-12(26-3)13(8-11)27-4)17(20)24-18(21-16)22-19(23-24)29-9-14(25)28-5/h6-8,10H,9,20H2,1-5H3
InChIKeyIKLMAXWUTWFLAA-UHFFFAOYSA-N
MW417.49 g/mol
LogP2.78
Rot. Bonds7

About methyl 2-[[7-amino-6-(3,4-dimethoxyphenyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate

methyl 2-[[7-amino-6-(3,4-dimethoxyphenyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate (PubChem CID 16653746) has the molecular formula C19H23N5O4S and a molecular weight of 417.49 g/mol. Its IUPAC name is methyl 2-[[7-amino-6-(3,4-dimethoxyphenyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[7-amino-6-(3,4-dimethoxyphenyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate
PubChem CID16653746
Molecular FormulaC19H23N5O4S
Molecular Weight417.49 g/mol
Exact Mass417.15
IUPAC Namemethyl 2-[[7-amino-6-(3,4-dimethoxyphenyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc2nc(C(C)C)c(-c3ccc(OC)c(OC)c3)c(N)n2n1
InChIInChI=1S/C19H23N5O4S/c1-10(2)16-15(11-6-7-12(26-3)13(8-11)27-4)17(20)24-18(21-16)22-19(23-24)29-9-14(25)28-5/h6-8,10H,9,20H2,1-5H3
InChIKeyIKLMAXWUTWFLAA-UHFFFAOYSA-N
XLogP2.78
TPSA113.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[[7-amino-6-(3,4-dimethoxyphenyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

methyl 2-[(7-amino-5-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate
CID 16653732
2-benzylsulfanyl-6-(3,4-dimethoxyphenyl)-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 16653720
methyl 2-[[6-amino-3,5-dicyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]acetate
CID 58739672
methyl 2-[(5-naphthalen-2-yl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate
CID 17198435
2-[[5,6-bis(3,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butan-2-ylacetamide
CID 6418375
N-[(2S)-butan-2-yl]-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1165985
ethyl 4-amino-2-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 33499930
2,4-bis[(2-methoxy-2-oxoethyl)sulfanyl]phenolate
CID 19356368
methyl 2-(4,5-dimethoxypyrimidin-2-yl)sulfanylacetate
CID 1476335
(2R)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
CID 7111834
methyl (2S)-2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanoate
CID 7659911
2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 55866167

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[7-amino-6-(3,4-dimethoxyphenyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[7-amino-6-(3,4-dimethoxyphenyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate (CID 16653746) is methyl 2-[[7-amino-6-(3,4-dimethoxyphenyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[7-amino-6-(3,4-dimethoxyphenyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[7-amino-6-(3,4-dimethoxyphenyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate is COC(=O)CSc1nc2nc(C(C)C)c(-c3ccc(OC)c(OC)c3)c(N)n2n1.
What is the InChIKey of methyl 2-[[7-amino-6-(3,4-dimethoxyphenyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate?
The InChIKey is IKLMAXWUTWFLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4S/c1-10(2)16-15(11-6-7-12(26-3)13(8-11)27-4)17(20)24-18(21-16)22-19(23-24)29-9-14(25)28-5/h6-8,10H,9,20H2,1-5H3.
What are the key properties of methyl 2-[[7-amino-6-(3,4-dimethoxyphenyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate?
methyl 2-[[7-amino-6-(3,4-dimethoxyphenyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate has a molecular weight of 417.49 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[7-amino-6-(3,4-dimethoxyphenyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 16653746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).