6-amino-5-[2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione

C15H21N5O4S3 — CID 24571886

IUPAC6-amino-5-[2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione
SMILESCCCCSc1nnc(SCC(=O)c2c(N)n(CCOC)c(=O)[nH]c2=O)s1
InChIInChI=1S/C15H21N5O4S3/c1-3-4-7-25-14-18-19-15(27-14)26-8-9(21)10-11(16)20(5-6-24-2)13(23)17-12(10)22/h3-8,16H2,1-2H3,(H,17,22,23)
InChIKeyUPYIEBLADJCUCI-UHFFFAOYSA-N
MW431.57 g/mol
LogP1.48
Rot. Bonds11

About 6-amino-5-[2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione

6-amino-5-[2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione (PubChem CID 24571886) has the molecular formula C15H21N5O4S3 and a molecular weight of 431.57 g/mol. Its IUPAC name is 6-amino-5-[2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione
PubChem CID24571886
Molecular FormulaC15H21N5O4S3
Molecular Weight431.57 g/mol
Exact Mass431.08
IUPAC Name6-amino-5-[2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione
SMILESCCCCSc1nnc(SCC(=O)c2c(N)n(CCOC)c(=O)[nH]c2=O)s1
InChIInChI=1S/C15H21N5O4S3/c1-3-4-7-25-14-18-19-15(27-14)26-8-9(21)10-11(16)20(5-6-24-2)13(23)17-12(10)22/h3-8,16H2,1-2H3,(H,17,22,23)
InChIKeyUPYIEBLADJCUCI-UHFFFAOYSA-N
XLogP1.48
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.57
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione (CID 24571886) is 6-amino-5-[2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione is CCCCSc1nnc(SCC(=O)c2c(N)n(CCOC)c(=O)[nH]c2=O)s1.
What is the InChIKey of 6-amino-5-[2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione?
The InChIKey is UPYIEBLADJCUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O4S3/c1-3-4-7-25-14-18-19-15(27-14)26-8-9(21)10-11(16)20(5-6-24-2)13(23)17-12(10)22/h3-8,16H2,1-2H3,(H,17,22,23).
What are the key properties of 6-amino-5-[2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione?
6-amino-5-[2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione has a molecular weight of 431.57 g/mol, XLogP of 1.48, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 24571886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).