4-[6-(2,4-dinitrophenyl)sulfonyl-2-[(3-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine

C25H26N6O8S — CID 3669000

About 4-[6-(2,4-dinitrophenyl)sulfonyl-2-[(3-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine

4-[6-(2,4-dinitrophenyl)sulfonyl-2-[(3-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine (PubChem CID 3669000) has the molecular formula C25H26N6O8S and a molecular weight of 570.58 g/mol. Its IUPAC name is 4-[6-(2,4-dinitrophenyl)sulfonyl-2-[(3-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine.

Molecular Properties

• Compound Name: 4-[6-(2,4-dinitrophenyl)sulfonyl-2-[(3-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine
• PubChem CID: 3669000
• Molecular Formula: C25H26N6O8S
• Molecular Weight: 570.58 g/mol
• Exact Mass: 570.15
• IUPAC Name: 4-[6-(2,4-dinitrophenyl)sulfonyl-2-[(3-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine
• SMILES: COc1cccc(Cc2nc3c(c(N4CCOCC4)n2)CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC3)c1
• InChI: InChI=1S/C25H26N6O8S/c1-38-19-4-2-3-17(13-19)14-24-26-21-7-8-29(16-20(21)25(27-24)28-9-11-39-12-10-28)40(36,37)23-6-5-18(30(32)33)15-22(23)31(34)35/h2-6,13,15H,7-12,14,16H2,1H3
• InChIKey: SEDIXKVHBAIKBX-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 171.14 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.58
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2,4-dinitrophenyl)sulfonyl-2-[(3-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine?

The IUPAC name of 4-[6-(2,4-dinitrophenyl)sulfonyl-2-[(3-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine (CID 3669000) is 4-[6-(2,4-dinitrophenyl)sulfonyl-2-[(3-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine.

What is the SMILES notation for 4-[6-(2,4-dinitrophenyl)sulfonyl-2-[(3-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine?

The canonical SMILES for 4-[6-(2,4-dinitrophenyl)sulfonyl-2-[(3-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine is COc1cccc(Cc2nc3c(c(N4CCOCC4)n2)CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC3)c1.

What is the InChIKey of 4-[6-(2,4-dinitrophenyl)sulfonyl-2-[(3-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine?

The InChIKey is SEDIXKVHBAIKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O8S/c1-38-19-4-2-3-17(13-19)14-24-26-21-7-8-29(16-20(21)25(27-24)28-9-11-39-12-10-28)40(36,37)23-6-5-18(30(32)33)15-22(23)31(34)35/h2-6,13,15H,7-12,14,16H2,1H3.

What are the key properties of 4-[6-(2,4-dinitrophenyl)sulfonyl-2-[(3-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine?

4-[6-(2,4-dinitrophenyl)sulfonyl-2-[(3-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine has a molecular weight of 570.58 g/mol, XLogP of 2.48, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(2,4-dinitrophenyl)sulfonyl-2-[(3-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 3669000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).