2,5-bis[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazole

C20H20N8S3 — CID 3673472

IUPAC2,5-bis[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazole
SMILESCc1cc(C)n2cc(CSc3nnc(SCc4cn5c(C)cc(C)nc5n4)s3)nc2n1
InChIInChI=1S/C20H20N8S3/c1-11-5-13(3)27-7-15(23-17(27)21-11)9-29-19-25-26-20(31-19)30-10-16-8-28-14(4)6-12(2)22-18(28)24-16/h5-8H,9-10H2,1-4H3
InChIKeyDWTDZQWVWWKWIL-UHFFFAOYSA-N
MW468.64 g/mol
LogP4.44
Rot. Bonds6

About 2,5-bis[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazole

2,5-bis[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazole (PubChem CID 3673472) has the molecular formula C20H20N8S3 and a molecular weight of 468.64 g/mol. Its IUPAC name is 2,5-bis[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2,5-bis[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazole
PubChem CID3673472
Molecular FormulaC20H20N8S3
Molecular Weight468.64 g/mol
Exact Mass468.10
IUPAC Name2,5-bis[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazole
SMILESCc1cc(C)n2cc(CSc3nnc(SCc4cn5c(C)cc(C)nc5n4)s3)nc2n1
InChIInChI=1S/C20H20N8S3/c1-11-5-13(3)27-7-15(23-17(27)21-11)9-29-19-25-26-20(31-19)30-10-16-8-28-14(4)6-12(2)22-18(28)24-16/h5-8H,9-10H2,1-4H3
InChIKeyDWTDZQWVWWKWIL-UHFFFAOYSA-N
XLogP4.44
TPSA86.16 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

2-(4,6-Dimethyl-pyrimidin-2-ylsulfanylmethyl)-5,7-dimethyl-imidazo[1,2-a]pyrimidine
CID 915816
5,7-Dimethyl-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
CID 3509877
2-[7-(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)imidazo[1,2-a]pyrimidin-2-yl]-1,3-thiazole
CID 129051755
2-[(5,7-Dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4,5-dihydro-1,3-thiazole
CID 2998062
5,7-Dimethyl-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
CID 2999197
5-[(5,7-Dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 3000019
5,7-Dimethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
CID 4304138
3-[(5,7-Dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine
CID 2999561
2-(((4,6-Dimethylpyrimidin-2-yl)thio)methyl)imidazo[1,2-a]pyrimidine
CID 694266
5,7-Dimethyl-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine
CID 60608902
5,7-Dimethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
CID 3432898
2-[(5,7-Dimethyl-4-hydroimidazo[1,2-a]pyrimidin-2-yl)methylthio]pyrimidine
CID 3500185

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2,5-bis[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazole (CID 3673472) is 2,5-bis[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2,5-bis[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2,5-bis[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazole is Cc1cc(C)n2cc(CSc3nnc(SCc4cn5c(C)cc(C)nc5n4)s3)nc2n1.
What is the InChIKey of 2,5-bis[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is DWTDZQWVWWKWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8S3/c1-11-5-13(3)27-7-15(23-17(27)21-11)9-29-19-25-26-20(31-19)30-10-16-8-28-14(4)6-12(2)22-18(28)24-16/h5-8H,9-10H2,1-4H3.
What are the key properties of 2,5-bis[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazole?
2,5-bis[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 468.64 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 3673472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).