6-amino-3-methyl-5-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione

C13H17N5O3S3 — CID 16541259

IUPAC6-amino-3-methyl-5-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione
SMILESCCCn1c(N)c(C(=O)CSc2nnc(SC)s2)c(=O)n(C)c1=O
InChIInChI=1S/C13H17N5O3S3/c1-4-5-18-9(14)8(10(20)17(2)13(18)21)7(19)6-23-12-16-15-11(22-3)24-12/h4-6,14H2,1-3H3
InChIKeyLUWVJIAPTXJIQK-UHFFFAOYSA-N
MW387.51 g/mol
LogP1.09
Rot. Bonds7

About 6-amino-3-methyl-5-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione

6-amino-3-methyl-5-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione (PubChem CID 16541259) has the molecular formula C13H17N5O3S3 and a molecular weight of 387.51 g/mol. Its IUPAC name is 6-amino-3-methyl-5-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-3-methyl-5-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione
PubChem CID16541259
Molecular FormulaC13H17N5O3S3
Molecular Weight387.51 g/mol
Exact Mass387.05
IUPAC Name6-amino-3-methyl-5-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione
SMILESCCCn1c(N)c(C(=O)CSc2nnc(SC)s2)c(=O)n(C)c1=O
InChIInChI=1S/C13H17N5O3S3/c1-4-5-18-9(14)8(10(20)17(2)13(18)21)7(19)6-23-12-16-15-11(22-3)24-12/h4-6,14H2,1-3H3
InChIKeyLUWVJIAPTXJIQK-UHFFFAOYSA-N
XLogP1.09
TPSA112.87 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.51
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-methyl-5-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-3-methyl-5-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione (CID 16541259) is 6-amino-3-methyl-5-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-3-methyl-5-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-3-methyl-5-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione is CCCn1c(N)c(C(=O)CSc2nnc(SC)s2)c(=O)n(C)c1=O.
What is the InChIKey of 6-amino-3-methyl-5-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione?
The InChIKey is LUWVJIAPTXJIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3S3/c1-4-5-18-9(14)8(10(20)17(2)13(18)21)7(19)6-23-12-16-15-11(22-3)24-12/h4-6,14H2,1-3H3.
What are the key properties of 6-amino-3-methyl-5-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione?
6-amino-3-methyl-5-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione has a molecular weight of 387.51 g/mol, XLogP of 1.09, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-methyl-5-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione is sourced from PubChem (CID 16541259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).