2-[[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine

C20H21N5OS — CID 44546752

IUPAC2-[[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine
SMILESCOc1cccc(-c2cn(C)c(SCc3cn4c(C)cc(C)nc4n3)n2)c1
InChIInChI=1S/C20H21N5OS/c1-13-8-14(2)25-10-16(22-19(25)21-13)12-27-20-23-18(11-24(20)3)15-6-5-7-17(9-15)26-4/h5-11H,12H2,1-4H3
InChIKeyMKLOOTFRMXQUJS-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.05
Rot. Bonds5

About 2-[[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine

2-[[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine (PubChem CID 44546752) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is 2-[[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name2-[[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine
PubChem CID44546752
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name2-[[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine
SMILESCOc1cccc(-c2cn(C)c(SCc3cn4c(C)cc(C)nc4n3)n2)c1
InChIInChI=1S/C20H21N5OS/c1-13-8-14(2)25-10-16(22-19(25)21-13)12-27-20-23-18(11-24(20)3)15-6-5-7-17(9-15)26-4/h5-11H,12H2,1-4H3
InChIKeyMKLOOTFRMXQUJS-UHFFFAOYSA-N
XLogP4.05
TPSA57.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine?
The IUPAC name of 2-[[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine (CID 44546752) is 2-[[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine.
What is the SMILES notation for 2-[[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine?
The canonical SMILES for 2-[[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine is COc1cccc(-c2cn(C)c(SCc3cn4c(C)cc(C)nc4n3)n2)c1.
What is the InChIKey of 2-[[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine?
The InChIKey is MKLOOTFRMXQUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-13-8-14(2)25-10-16(22-19(25)21-13)12-27-20-23-18(11-24(20)3)15-6-5-7-17(9-15)26-4/h5-11H,12H2,1-4H3.
What are the key properties of 2-[[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine?
2-[[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine has a molecular weight of 379.49 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine is sourced from PubChem (CID 44546752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).