6-amino-5-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-benzyl-3-methylpyrimidine-2,4-dione

C22H20N6O3S2 — CID 2530041

IUPAC6-amino-5-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-benzyl-3-methylpyrimidine-2,4-dione
SMILESCn1c(=O)c(C(=O)CSc2nnc(Nc3ccccc3)s2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C22H20N6O3S2/c1-27-19(30)17(18(23)28(22(27)31)12-14-8-4-2-5-9-14)16(29)13-32-21-26-25-20(33-21)24-15-10-6-3-7-11-15/h2-11H,12-13,23H2,1H3,(H,24,25)
InChIKeyHBYVVUWMCILWKJ-UHFFFAOYSA-N
MW480.58 g/mol
LogP2.75
Rot. Bonds8

About 6-amino-5-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-benzyl-3-methylpyrimidine-2,4-dione

6-amino-5-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-benzyl-3-methylpyrimidine-2,4-dione (PubChem CID 2530041) has the molecular formula C22H20N6O3S2 and a molecular weight of 480.58 g/mol. Its IUPAC name is 6-amino-5-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-benzyl-3-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-benzyl-3-methylpyrimidine-2,4-dione
PubChem CID2530041
Molecular FormulaC22H20N6O3S2
Molecular Weight480.58 g/mol
Exact Mass480.10
IUPAC Name6-amino-5-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-benzyl-3-methylpyrimidine-2,4-dione
SMILESCn1c(=O)c(C(=O)CSc2nnc(Nc3ccccc3)s2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C22H20N6O3S2/c1-27-19(30)17(18(23)28(22(27)31)12-14-8-4-2-5-9-14)16(29)13-32-21-26-25-20(33-21)24-15-10-6-3-7-11-15/h2-11H,12-13,23H2,1H3,(H,24,25)
InChIKeyHBYVVUWMCILWKJ-UHFFFAOYSA-N
XLogP2.75
TPSA124.90 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.58
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-benzyl-3-methylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-benzyl-3-methylpyrimidine-2,4-dione (CID 2530041) is 6-amino-5-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-benzyl-3-methylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-benzyl-3-methylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-benzyl-3-methylpyrimidine-2,4-dione is Cn1c(=O)c(C(=O)CSc2nnc(Nc3ccccc3)s2)c(N)n(Cc2ccccc2)c1=O.
What is the InChIKey of 6-amino-5-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-benzyl-3-methylpyrimidine-2,4-dione?
The InChIKey is HBYVVUWMCILWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3S2/c1-27-19(30)17(18(23)28(22(27)31)12-14-8-4-2-5-9-14)16(29)13-32-21-26-25-20(33-21)24-15-10-6-3-7-11-15/h2-11H,12-13,23H2,1H3,(H,24,25).
What are the key properties of 6-amino-5-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-benzyl-3-methylpyrimidine-2,4-dione?
6-amino-5-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-benzyl-3-methylpyrimidine-2,4-dione has a molecular weight of 480.58 g/mol, XLogP of 2.75, 8 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-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-benzyl-3-methylpyrimidine-2,4-dione is sourced from PubChem (CID 2530041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).