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

C17H18N6O3S2 — CID 2355129

IUPAC6-amino-1,3-dimethyl-5-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
SMILESCc1ccc(Nc2nnc(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)s2)cc1
InChIInChI=1S/C17H18N6O3S2/c1-9-4-6-10(7-5-9)19-15-20-21-16(28-15)27-8-11(24)12-13(18)22(2)17(26)23(3)14(12)25/h4-7H,8,18H2,1-3H3,(H,19,20)
InChIKeyIKSWXELLVSSYTN-UHFFFAOYSA-N
MW418.50 g/mol
LogP1.54
Rot. Bonds6

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

6-amino-1,3-dimethyl-5-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione (PubChem CID 2355129) has the molecular formula C17H18N6O3S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 6-amino-1,3-dimethyl-5-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1,3-dimethyl-5-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
PubChem CID2355129
Molecular FormulaC17H18N6O3S2
Molecular Weight418.50 g/mol
Exact Mass418.09
IUPAC Name6-amino-1,3-dimethyl-5-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
SMILESCc1ccc(Nc2nnc(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)s2)cc1
InChIInChI=1S/C17H18N6O3S2/c1-9-4-6-10(7-5-9)19-15-20-21-16(28-15)27-8-11(24)12-13(18)22(2)17(26)23(3)14(12)25/h4-7H,8,18H2,1-3H3,(H,19,20)
InChIKeyIKSWXELLVSSYTN-UHFFFAOYSA-N
XLogP1.54
TPSA124.90 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

6-Amino-1,3-dimethyl-5-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione
CID 2390756
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2438178
6-Amino-1-benzyl-3-methyl-5-[2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
CID 2501656
7-[[5-(4-Ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2581531
2-[[2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-methylamino]-N-(2-ethylphenyl)acetamide
CID 2581900
6-Amino-3-methyl-5-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 2615767
N-(5-((2-oxo-2-(p-tolylamino)ethyl)thio)-1,3,4-thiadiazol-2-yl)cyclopropanecarboxamide
CID 3251288
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methylbutyl)acetamide
CID 3662861
2-({5-[(Cyclohexylcarbamoyl)amino]-1,3,4-thiadiazol-2-YL}sulfanyl)-N-(4-methylphenyl)acetamide
CID 7385287
N-(4-Acetylphenyl)-2-({5-[(cyclohexylcarbamoyl)amino]-1,3,4-thiadiazol-2-YL}sulfanyl)acetamide
CID 16032685
N-(4-acetylphenyl)-2-({5-[(phenylcarbamoyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)acetamide
CID 16032706
6-Amino-1-cyclopropyl-5-[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
CID 16297553

Frequently Asked Questions

What is the IUPAC name of 6-amino-1,3-dimethyl-5-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1,3-dimethyl-5-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione (CID 2355129) is 6-amino-1,3-dimethyl-5-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1,3-dimethyl-5-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1,3-dimethyl-5-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione is Cc1ccc(Nc2nnc(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)s2)cc1.
What is the InChIKey of 6-amino-1,3-dimethyl-5-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?
The InChIKey is IKSWXELLVSSYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3S2/c1-9-4-6-10(7-5-9)19-15-20-21-16(28-15)27-8-11(24)12-13(18)22(2)17(26)23(3)14(12)25/h4-7H,8,18H2,1-3H3,(H,19,20).
What are the key properties of 6-amino-1,3-dimethyl-5-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?
6-amino-1,3-dimethyl-5-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione has a molecular weight of 418.50 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1,3-dimethyl-5-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 2355129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).