6-amino-5-[2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione

C25H24N6O3S — CID 6409195

IUPAC6-amino-5-[2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCc1ccc(-c2nnc(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C25H24N6O3S/c1-14-5-9-16(10-6-14)20-21(17-11-7-15(2)8-12-17)28-29-24(27-20)35-13-18(32)19-22(26)30(3)25(34)31(4)23(19)33/h5-12H,13,26H2,1-4H3
InChIKeyYFIJKGNMMCVGRG-UHFFFAOYSA-N
MW488.57 g/mol
LogP2.78
Rot. Bonds6

About 6-amino-5-[2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione

6-amino-5-[2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 6409195) has the molecular formula C25H24N6O3S and a molecular weight of 488.57 g/mol. Its IUPAC name is 6-amino-5-[2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID6409195
Molecular FormulaC25H24N6O3S
Molecular Weight488.57 g/mol
Exact Mass488.16
IUPAC Name6-amino-5-[2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCc1ccc(-c2nnc(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C25H24N6O3S/c1-14-5-9-16(10-6-14)20-21(17-11-7-15(2)8-12-17)28-29-24(27-20)35-13-18(32)19-22(26)30(3)25(34)31(4)23(19)33/h5-12H,13,26H2,1-4H3
InChIKeyYFIJKGNMMCVGRG-UHFFFAOYSA-N
XLogP2.78
TPSA125.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 52.78
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-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione (CID 6409195) is 6-amino-5-[2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione is Cc1ccc(-c2nnc(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nc2-c2ccc(C)cc2)cc1.
What is the InChIKey of 6-amino-5-[2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is YFIJKGNMMCVGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3S/c1-14-5-9-16(10-6-14)20-21(17-11-7-15(2)8-12-17)28-29-24(27-20)35-13-18(32)19-22(26)30(3)25(34)31(4)23(19)33/h5-12H,13,26H2,1-4H3.
What are the key properties of 6-amino-5-[2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
6-amino-5-[2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 488.57 g/mol, XLogP of 2.78, 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-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 6409195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).