6-amino-1-benzyl-5-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione

C21H21N7O3S — CID 2473952

IUPAC6-amino-1-benzyl-5-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione
SMILESCc1cc(C)n2nc(SCC(=O)c3c(N)n(Cc4ccccc4)c(=O)n(C)c3=O)nc2n1
InChIInChI=1S/C21H21N7O3S/c1-12-9-13(2)28-19(23-12)24-20(25-28)32-11-15(29)16-17(22)27(21(31)26(3)18(16)30)10-14-7-5-4-6-8-14/h4-9H,10-11,22H2,1-3H3
InChIKeyOYHZWJJBQVIAAL-UHFFFAOYSA-N
MW451.51 g/mol
LogP1.21
Rot. Bonds6

About 6-amino-1-benzyl-5-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione

6-amino-1-benzyl-5-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione (PubChem CID 2473952) has the molecular formula C21H21N7O3S and a molecular weight of 451.51 g/mol. Its IUPAC name is 6-amino-1-benzyl-5-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-benzyl-5-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione
PubChem CID2473952
Molecular FormulaC21H21N7O3S
Molecular Weight451.51 g/mol
Exact Mass451.14
IUPAC Name6-amino-1-benzyl-5-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione
SMILESCc1cc(C)n2nc(SCC(=O)c3c(N)n(Cc4ccccc4)c(=O)n(C)c3=O)nc2n1
InChIInChI=1S/C21H21N7O3S/c1-12-9-13(2)28-19(23-12)24-20(25-28)32-11-15(29)16-17(22)27(21(31)26(3)18(16)30)10-14-7-5-4-6-8-14/h4-9H,10-11,22H2,1-3H3
InChIKeyOYHZWJJBQVIAAL-UHFFFAOYSA-N
XLogP1.21
TPSA130.17 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.51
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 6-amino-1-benzyl-5-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-5-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-benzyl-5-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione (CID 2473952) is 6-amino-1-benzyl-5-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-benzyl-5-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-benzyl-5-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione is Cc1cc(C)n2nc(SCC(=O)c3c(N)n(Cc4ccccc4)c(=O)n(C)c3=O)nc2n1.
What is the InChIKey of 6-amino-1-benzyl-5-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione?
The InChIKey is OYHZWJJBQVIAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O3S/c1-12-9-13(2)28-19(23-12)24-20(25-28)32-11-15(29)16-17(22)27(21(31)26(3)18(16)30)10-14-7-5-4-6-8-14/h4-9H,10-11,22H2,1-3H3.
What are the key properties of 6-amino-1-benzyl-5-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione?
6-amino-1-benzyl-5-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione has a molecular weight of 451.51 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-5-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione is sourced from PubChem (CID 2473952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).