7-tert-butyl-5-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

C22H26N6O3S2 — CID 16544517

About 7-tert-butyl-5-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

7-tert-butyl-5-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 16544517) has the molecular formula C22H26N6O3S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 7-tert-butyl-5-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 7-tert-butyl-5-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
• PubChem CID: 16544517
• Molecular Formula: C22H26N6O3S2
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.15
• IUPAC Name: 7-tert-butyl-5-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
• SMILES: Cc1sc2nc(C(C)Sc3nc(C(C)(C)C)nc4c3c(=O)n(C)c(=O)n4C)[nH]c(=O)c2c1C
• InChI: InChI=1S/C22H26N6O3S2/c1-9-10(2)32-17-12(9)16(29)23-14(24-17)11(3)33-18-13-15(25-20(26-18)22(4,5)6)27(7)21(31)28(8)19(13)30/h11H,1-8H3,(H,23,24,29)
• InChIKey: DFDJREKHLGWDJK-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 115.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-5-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?

The IUPAC name of 7-tert-butyl-5-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 16544517) is 7-tert-butyl-5-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.

What is the SMILES notation for 7-tert-butyl-5-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?

The canonical SMILES for 7-tert-butyl-5-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is Cc1sc2nc(C(C)Sc3nc(C(C)(C)C)nc4c3c(=O)n(C)c(=O)n4C)[nH]c(=O)c2c1C.

What is the InChIKey of 7-tert-butyl-5-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?

The InChIKey is DFDJREKHLGWDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3S2/c1-9-10(2)32-17-12(9)16(29)23-14(24-17)11(3)33-18-13-15(25-20(26-18)22(4,5)6)27(7)21(31)28(8)19(13)30/h11H,1-8H3,(H,23,24,29).

What are the key properties of 7-tert-butyl-5-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?

7-tert-butyl-5-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 486.62 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-5-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 16544517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).