6-amino-5-[2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione

C20H24N6O4S2 — CID 4823617

IUPAC6-amino-5-[2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
SMILESCOc1cccc(Nc2nnc(SCC(=O)c3c(N)n(CC(C)C)c(=O)n(C)c3=O)s2)c1
InChIInChI=1S/C20H24N6O4S2/c1-11(2)9-26-16(21)15(17(28)25(3)20(26)29)14(27)10-31-19-24-23-18(32-19)22-12-6-5-7-13(8-12)30-4/h5-8,11H,9-10,21H2,1-4H3,(H,22,23)
InChIKeyKVOIWXHMXZAZOF-UHFFFAOYSA-N
MW476.58 g/mol
LogP2.36
Rot. Bonds9

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

6-amino-5-[2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione (PubChem CID 4823617) has the molecular formula C20H24N6O4S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 6-amino-5-[2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
PubChem CID4823617
Molecular FormulaC20H24N6O4S2
Molecular Weight476.58 g/mol
Exact Mass476.13
IUPAC Name6-amino-5-[2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
SMILESCOc1cccc(Nc2nnc(SCC(=O)c3c(N)n(CC(C)C)c(=O)n(C)c3=O)s2)c1
InChIInChI=1S/C20H24N6O4S2/c1-11(2)9-26-16(21)15(17(28)25(3)20(26)29)14(27)10-31-19-24-23-18(32-19)22-12-6-5-7-13(8-12)30-4/h5-8,11H,9-10,21H2,1-4H3,(H,22,23)
InChIKeyKVOIWXHMXZAZOF-UHFFFAOYSA-N
XLogP2.36
TPSA134.13 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

6-amino-5-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 3947933
6-amino-1-benzyl-3-methyl-5-[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
CID 3972754
6-amino-5-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 16524218
6-amino-5-[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 24570459
6-amino-3-methyl-1-(2-methylpropyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
CID 4815431
6-amino-5-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 42370683
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7257922
6-amino-5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 17471294
1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one
CID 2559461
propan-2-yl 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7274771
1-(4-tert-butylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7274753
6-amino-1-benzyl-5-[2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione
CID 4554531

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione (CID 4823617) is 6-amino-5-[2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione is COc1cccc(Nc2nnc(SCC(=O)c3c(N)n(CC(C)C)c(=O)n(C)c3=O)s2)c1.
What is the InChIKey of 6-amino-5-[2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione?
The InChIKey is KVOIWXHMXZAZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O4S2/c1-11(2)9-26-16(21)15(17(28)25(3)20(26)29)14(27)10-31-19-24-23-18(32-19)22-12-6-5-7-13(8-12)30-4/h5-8,11H,9-10,21H2,1-4H3,(H,22,23).
What are the key properties of 6-amino-5-[2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione?
6-amino-5-[2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione has a molecular weight of 476.58 g/mol, XLogP of 2.36, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione is sourced from PubChem (CID 4823617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).