7-tert-butyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

C25H32N6O4S — CID 16544519

About 7-tert-butyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

7-tert-butyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 16544519) has the molecular formula C25H32N6O4S and a molecular weight of 512.64 g/mol. Its IUPAC name is 7-tert-butyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 7-tert-butyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
• PubChem CID: 16544519
• Molecular Formula: C25H32N6O4S
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.22
• IUPAC Name: 7-tert-butyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
• SMILES: COc1ccc(N2CCN(C(=O)CSc3nc(C(C)(C)C)nc4c3c(=O)n(C)c(=O)n4C)CC2)cc1
• InChI: InChI=1S/C25H32N6O4S/c1-25(2,3)23-26-20-19(22(33)29(5)24(34)28(20)4)21(27-23)36-15-18(32)31-13-11-30(12-14-31)16-7-9-17(35-6)10-8-16/h7-10H,11-15H2,1-6H3
• InChIKey: UFLSVXKFZFKSGG-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 102.56 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?

The IUPAC name of 7-tert-butyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 16544519) is 7-tert-butyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.

What is the SMILES notation for 7-tert-butyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?

The canonical SMILES for 7-tert-butyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is COc1ccc(N2CCN(C(=O)CSc3nc(C(C)(C)C)nc4c3c(=O)n(C)c(=O)n4C)CC2)cc1.

What is the InChIKey of 7-tert-butyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?

The InChIKey is UFLSVXKFZFKSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O4S/c1-25(2,3)23-26-20-19(22(33)29(5)24(34)28(20)4)21(27-23)36-15-18(32)31-13-11-30(12-14-31)16-7-9-17(35-6)10-8-16/h7-10H,11-15H2,1-6H3.

What are the key properties of 7-tert-butyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?

7-tert-butyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 512.64 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 16544519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).