(7E)-2-[3-[4-(2-tert-butyl-6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]-3H-[1,4]dioxocino[2,3-d]pyrimidine-4,6,9-trione

C26H32N6O5S — CID 140540914

About (7E)-2-[3-[4-(2-tert-butyl-6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]-3H-[1,4]dioxocino[2,3-d]pyrimidine-4,6,9-trione

(7E)-2-[3-[4-(2-tert-butyl-6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]-3H-[1,4]dioxocino[2,3-d]pyrimidine-4,6,9-trione (PubChem CID 140540914) has the molecular formula C26H32N6O5S and a molecular weight of 540.65 g/mol. Its IUPAC name is (7E)-2-[3-[4-(2-tert-butyl-6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]-3H-[1,4]dioxocino[2,3-d]pyrimidine-4,6,9-trione.

Molecular Properties

• Compound Name: (7E)-2-[3-[4-(2-tert-butyl-6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]-3H-[1,4]dioxocino[2,3-d]pyrimidine-4,6,9-trione
• PubChem CID: 140540914
• Molecular Formula: C26H32N6O5S
• Molecular Weight: 540.65 g/mol
• Exact Mass: 540.22
• IUPAC Name: (7E)-2-[3-[4-(2-tert-butyl-6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]-3H-[1,4]dioxocino[2,3-d]pyrimidine-4,6,9-trione
• SMILES: CC(C)(C)c1nc(C2CC2)cc(N2CCN(CCCSc3nc4c(c(=O)[nH]3)OC(=O)/C=C\C(=O)O4)CC2)n1
• InChI: InChI=1S/C26H32N6O5S/c1-26(2,3)24-27-17(16-5-6-16)15-18(28-24)32-12-10-31(11-13-32)9-4-14-38-25-29-22(35)21-23(30-25)37-20(34)8-7-19(33)36-21/h7-8,15-16H,4-6,9-14H2,1-3H3,(H,29,30,35)/b8-7-
• InChIKey: BQHUGLLWKACXTC-FPLPWBNLSA-N
• XLogP: 2.42
• TPSA: 130.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.65
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7E)-2-[3-[4-(2-tert-butyl-6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]-3H-[1,4]dioxocino[2,3-d]pyrimidine-4,6,9-trione?

The IUPAC name of (7E)-2-[3-[4-(2-tert-butyl-6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]-3H-[1,4]dioxocino[2,3-d]pyrimidine-4,6,9-trione (CID 140540914) is (7E)-2-[3-[4-(2-tert-butyl-6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]-3H-[1,4]dioxocino[2,3-d]pyrimidine-4,6,9-trione.

What is the SMILES notation for (7E)-2-[3-[4-(2-tert-butyl-6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]-3H-[1,4]dioxocino[2,3-d]pyrimidine-4,6,9-trione?

The canonical SMILES for (7E)-2-[3-[4-(2-tert-butyl-6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]-3H-[1,4]dioxocino[2,3-d]pyrimidine-4,6,9-trione is CC(C)(C)c1nc(C2CC2)cc(N2CCN(CCCSc3nc4c(c(=O)[nH]3)OC(=O)/C=C\C(=O)O4)CC2)n1.

What is the InChIKey of (7E)-2-[3-[4-(2-tert-butyl-6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]-3H-[1,4]dioxocino[2,3-d]pyrimidine-4,6,9-trione?

The InChIKey is BQHUGLLWKACXTC-FPLPWBNLSA-N. The full InChI is InChI=1S/C26H32N6O5S/c1-26(2,3)24-27-17(16-5-6-16)15-18(28-24)32-12-10-31(11-13-32)9-4-14-38-25-29-22(35)21-23(30-25)37-20(34)8-7-19(33)36-21/h7-8,15-16H,4-6,9-14H2,1-3H3,(H,29,30,35)/b8-7-.

What are the key properties of (7E)-2-[3-[4-(2-tert-butyl-6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]-3H-[1,4]dioxocino[2,3-d]pyrimidine-4,6,9-trione?

(7E)-2-[3-[4-(2-tert-butyl-6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]-3H-[1,4]dioxocino[2,3-d]pyrimidine-4,6,9-trione has a molecular weight of 540.65 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7E)-2-[3-[4-(2-tert-butyl-6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]-3H-[1,4]dioxocino[2,3-d]pyrimidine-4,6,9-trione is sourced from PubChem (CID 140540914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).