6-amino-1,3-dimethyl-5-[2-[[12-oxo-11-(2-phenylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetyl]pyrimidine-2,4-dione

C25H25N5O4S2 — CID 2490843

About 6-amino-1,3-dimethyl-5-[2-[[12-oxo-11-(2-phenylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetyl]pyrimidine-2,4-dione

6-amino-1,3-dimethyl-5-[2-[[12-oxo-11-(2-phenylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetyl]pyrimidine-2,4-dione (PubChem CID 2490843) has the molecular formula C25H25N5O4S2 and a molecular weight of 523.64 g/mol. Its IUPAC name is 6-amino-1,3-dimethyl-5-[2-[[12-oxo-11-(2-phenylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-1,3-dimethyl-5-[2-[[12-oxo-11-(2-phenylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
• PubChem CID: 2490843
• Molecular Formula: C25H25N5O4S2
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.13
• IUPAC Name: 6-amino-1,3-dimethyl-5-[2-[[12-oxo-11-(2-phenylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
• SMILES: Cn1c(N)c(C(=O)CSc2nc3sc4c(c3c(=O)n2CCc2ccccc2)CCC4)c(=O)n(C)c1=O
• InChI: InChI=1S/C25H25N5O4S2/c1-28-20(26)19(22(32)29(2)25(28)34)16(31)13-35-24-27-21-18(15-9-6-10-17(15)36-21)23(33)30(24)12-11-14-7-4-3-5-8-14/h3-5,7-8H,6,9-13,26H2,1-2H3
• InChIKey: INJSSAUBRGLTQC-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 121.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-amino-1,3-dimethyl-5-[2-[[12-oxo-11-(2-phenylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?

The IUPAC name of 6-amino-1,3-dimethyl-5-[2-[[12-oxo-11-(2-phenylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetyl]pyrimidine-2,4-dione (CID 2490843) is 6-amino-1,3-dimethyl-5-[2-[[12-oxo-11-(2-phenylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetyl]pyrimidine-2,4-dione.

What is the SMILES notation for 6-amino-1,3-dimethyl-5-[2-[[12-oxo-11-(2-phenylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?

The canonical SMILES for 6-amino-1,3-dimethyl-5-[2-[[12-oxo-11-(2-phenylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetyl]pyrimidine-2,4-dione is Cn1c(N)c(C(=O)CSc2nc3sc4c(c3c(=O)n2CCc2ccccc2)CCC4)c(=O)n(C)c1=O.

What is the InChIKey of 6-amino-1,3-dimethyl-5-[2-[[12-oxo-11-(2-phenylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?

The InChIKey is INJSSAUBRGLTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4S2/c1-28-20(26)19(22(32)29(2)25(28)34)16(31)13-35-24-27-21-18(15-9-6-10-17(15)36-21)23(33)30(24)12-11-14-7-4-3-5-8-14/h3-5,7-8H,6,9-13,26H2,1-2H3.

What are the key properties of 6-amino-1,3-dimethyl-5-[2-[[12-oxo-11-(2-phenylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?

6-amino-1,3-dimethyl-5-[2-[[12-oxo-11-(2-phenylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetyl]pyrimidine-2,4-dione has a molecular weight of 523.64 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-1,3-dimethyl-5-[2-[[12-oxo-11-(2-phenylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 2490843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).