2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine

C19H20N6O2S — CID 48837593

IUPAC2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine
SMILESCOc1ccc(-c2nc(SCc3cn4c(C)cc(C)nc4n3)n[nH]2)c(OC)c1
InChIInChI=1S/C19H20N6O2S/c1-11-7-12(2)25-9-13(21-18(25)20-11)10-28-19-22-17(23-24-19)15-6-5-14(26-3)8-16(15)27-4/h5-9H,10H2,1-4H3,(H,22,23,24)
InChIKeyZAYDUUZAXMDQOJ-UHFFFAOYSA-N
MW396.48 g/mol
LogP3.44
Rot. Bonds6

About 2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine

2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine (PubChem CID 48837593) has the molecular formula C19H20N6O2S and a molecular weight of 396.48 g/mol. Its IUPAC name is 2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine
PubChem CID48837593
Molecular FormulaC19H20N6O2S
Molecular Weight396.48 g/mol
Exact Mass396.14
IUPAC Name2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine
SMILESCOc1ccc(-c2nc(SCc3cn4c(C)cc(C)nc4n3)n[nH]2)c(OC)c1
InChIInChI=1S/C19H20N6O2S/c1-11-7-12(2)25-9-13(21-18(25)20-11)10-28-19-22-17(23-24-19)15-6-5-14(26-3)8-16(15)27-4/h5-9H,10H2,1-4H3,(H,22,23,24)
InChIKeyZAYDUUZAXMDQOJ-UHFFFAOYSA-N
XLogP3.44
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine?
The IUPAC name of 2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine (CID 48837593) is 2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine.
What is the SMILES notation for 2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine?
The canonical SMILES for 2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine is COc1ccc(-c2nc(SCc3cn4c(C)cc(C)nc4n3)n[nH]2)c(OC)c1.
What is the InChIKey of 2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine?
The InChIKey is ZAYDUUZAXMDQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2S/c1-11-7-12(2)25-9-13(21-18(25)20-11)10-28-19-22-17(23-24-19)15-6-5-14(26-3)8-16(15)27-4/h5-9H,10H2,1-4H3,(H,22,23,24).
What are the key properties of 2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine?
2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine has a molecular weight of 396.48 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine is sourced from PubChem (CID 48837593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).