5-ethyl-2-[[2-[(4-methoxyphenyl)methylamino]-6-[4-[2-(sulfamoylamino)ethyl]phenoxy]-4-pyridinyl]methylamino]pyrimidine

C28H33N7O4S — CID 134586957

About 5-ethyl-2-[[2-[(4-methoxyphenyl)methylamino]-6-[4-[2-(sulfamoylamino)ethyl]phenoxy]-4-pyridinyl]methylamino]pyrimidine

5-ethyl-2-[[2-[(4-methoxyphenyl)methylamino]-6-[4-[2-(sulfamoylamino)ethyl]phenoxy]-4-pyridinyl]methylamino]pyrimidine (PubChem CID 134586957) has the molecular formula C28H33N7O4S and a molecular weight of 563.68 g/mol. Its IUPAC name is 5-ethyl-2-[[2-[(4-methoxyphenyl)methylamino]-6-[4-[2-(sulfamoylamino)ethyl]phenoxy]-4-pyridinyl]methylamino]pyrimidine.

Molecular Properties

• Compound Name: 5-ethyl-2-[[2-[(4-methoxyphenyl)methylamino]-6-[4-[2-(sulfamoylamino)ethyl]phenoxy]-4-pyridinyl]methylamino]pyrimidine
• PubChem CID: 134586957
• Molecular Formula: C28H33N7O4S
• Molecular Weight: 563.68 g/mol
• Exact Mass: 563.23
• IUPAC Name: 5-ethyl-2-[[2-[(4-methoxyphenyl)methylamino]-6-[4-[2-(sulfamoylamino)ethyl]phenoxy]-4-pyridinyl]methylamino]pyrimidine
• SMILES: CCc1cnc(NCc2cc(NCc3ccc(OC)cc3)nc(Oc3ccc(CCNS(N)(=O)=O)cc3)c2)nc1
• InChI: InChI=1S/C28H33N7O4S/c1-3-20-16-31-28(32-17-20)33-19-23-14-26(30-18-22-6-8-24(38-2)9-7-22)35-27(15-23)39-25-10-4-21(5-11-25)12-13-34-40(29,36)37/h4-11,14-17,34H,3,12-13,18-19H2,1-2H3,(H,30,35)(H2,29,36,37)(H,31,32,33)
• InChIKey: KEMFZHJIWJGXQN-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 153.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.68
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[[2-[(4-methoxyphenyl)methylamino]-6-[4-[2-(sulfamoylamino)ethyl]phenoxy]-4-pyridinyl]methylamino]pyrimidine?

The IUPAC name of 5-ethyl-2-[[2-[(4-methoxyphenyl)methylamino]-6-[4-[2-(sulfamoylamino)ethyl]phenoxy]-4-pyridinyl]methylamino]pyrimidine (CID 134586957) is 5-ethyl-2-[[2-[(4-methoxyphenyl)methylamino]-6-[4-[2-(sulfamoylamino)ethyl]phenoxy]-4-pyridinyl]methylamino]pyrimidine.

What is the SMILES notation for 5-ethyl-2-[[2-[(4-methoxyphenyl)methylamino]-6-[4-[2-(sulfamoylamino)ethyl]phenoxy]-4-pyridinyl]methylamino]pyrimidine?

The canonical SMILES for 5-ethyl-2-[[2-[(4-methoxyphenyl)methylamino]-6-[4-[2-(sulfamoylamino)ethyl]phenoxy]-4-pyridinyl]methylamino]pyrimidine is CCc1cnc(NCc2cc(NCc3ccc(OC)cc3)nc(Oc3ccc(CCNS(N)(=O)=O)cc3)c2)nc1.

What is the InChIKey of 5-ethyl-2-[[2-[(4-methoxyphenyl)methylamino]-6-[4-[2-(sulfamoylamino)ethyl]phenoxy]-4-pyridinyl]methylamino]pyrimidine?

The InChIKey is KEMFZHJIWJGXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O4S/c1-3-20-16-31-28(32-17-20)33-19-23-14-26(30-18-22-6-8-24(38-2)9-7-22)35-27(15-23)39-25-10-4-21(5-11-25)12-13-34-40(29,36)37/h4-11,14-17,34H,3,12-13,18-19H2,1-2H3,(H,30,35)(H2,29,36,37)(H,31,32,33).

What are the key properties of 5-ethyl-2-[[2-[(4-methoxyphenyl)methylamino]-6-[4-[2-(sulfamoylamino)ethyl]phenoxy]-4-pyridinyl]methylamino]pyrimidine?

5-ethyl-2-[[2-[(4-methoxyphenyl)methylamino]-6-[4-[2-(sulfamoylamino)ethyl]phenoxy]-4-pyridinyl]methylamino]pyrimidine has a molecular weight of 563.68 g/mol, XLogP of 3.79, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-2-[[2-[(4-methoxyphenyl)methylamino]-6-[4-[2-(sulfamoylamino)ethyl]phenoxy]-4-pyridinyl]methylamino]pyrimidine is sourced from PubChem (CID 134586957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).