6-amino-5-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione

C18H20N6O3S — CID 2530535

IUPAC6-amino-5-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCc1nnc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1Cc1ccccc1
InChIInChI=1S/C18H20N6O3S/c1-11-20-21-17(24(11)9-12-7-5-4-6-8-12)28-10-13(25)14-15(19)22(2)18(27)23(3)16(14)26/h4-8H,9-10,19H2,1-3H3
InChIKeyQUULXSWPXDYUIV-UHFFFAOYSA-N
MW400.46 g/mol
LogP0.59
Rot. Bonds6

About 6-amino-5-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione

6-amino-5-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 2530535) has the molecular formula C18H20N6O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is 6-amino-5-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID2530535
Molecular FormulaC18H20N6O3S
Molecular Weight400.46 g/mol
Exact Mass400.13
IUPAC Name6-amino-5-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCc1nnc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1Cc1ccccc1
InChIInChI=1S/C18H20N6O3S/c1-11-20-21-17(24(11)9-12-7-5-4-6-8-12)28-10-13(25)14-15(19)22(2)18(27)23(3)16(14)26/h4-8H,9-10,19H2,1-3H3
InChIKeyQUULXSWPXDYUIV-UHFFFAOYSA-N
XLogP0.59
TPSA117.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione (CID 2530535) is 6-amino-5-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione is Cc1nnc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1Cc1ccccc1.
What is the InChIKey of 6-amino-5-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is QUULXSWPXDYUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3S/c1-11-20-21-17(24(11)9-12-7-5-4-6-8-12)28-10-13(25)14-15(19)22(2)18(27)23(3)16(14)26/h4-8H,9-10,19H2,1-3H3.
What are the key properties of 6-amino-5-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
6-amino-5-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 400.46 g/mol, XLogP of 0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 2530535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).