1-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-ethoxypyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]but-3-en-2-one

C28H26Cl2N4O4 — CID 161436783

About 1-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-ethoxypyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]but-3-en-2-one

1-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-ethoxypyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]but-3-en-2-one (PubChem CID 161436783) has the molecular formula C28H26Cl2N4O4 and a molecular weight of 553.45 g/mol. Its IUPAC name is 1-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-ethoxypyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-ethoxypyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]but-3-en-2-one
• PubChem CID: 161436783
• Molecular Formula: C28H26Cl2N4O4
• Molecular Weight: 553.45 g/mol
• Exact Mass: 552.13
• IUPAC Name: 1-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-ethoxypyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]but-3-en-2-one
• SMILES: C=CC(=O)Cc1cccc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(OCC)c2n1
• InChI: InChI=1S/C28H26Cl2N4O4/c1-6-18(35)11-16-10-8-9-15(3)25(16)33-28-31-14-17-12-19(32-27(38-7-2)26(17)34-28)22-23(29)20(36-4)13-21(37-5)24(22)30/h6,8-10,12-14H,1,7,11H2,2-5H3,(H,31,33,34)
• InChIKey: VYTCNPWJPUTCCX-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 95.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.45
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-ethoxypyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]but-3-en-2-one?

The IUPAC name of 1-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-ethoxypyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]but-3-en-2-one (CID 161436783) is 1-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-ethoxypyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]but-3-en-2-one.

What is the SMILES notation for 1-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-ethoxypyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]but-3-en-2-one?

The canonical SMILES for 1-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-ethoxypyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]but-3-en-2-one is C=CC(=O)Cc1cccc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(OCC)c2n1.

What is the InChIKey of 1-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-ethoxypyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]but-3-en-2-one?

The InChIKey is VYTCNPWJPUTCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N4O4/c1-6-18(35)11-16-10-8-9-15(3)25(16)33-28-31-14-17-12-19(32-27(38-7-2)26(17)34-28)22-23(29)20(36-4)13-21(37-5)24(22)30/h6,8-10,12-14H,1,7,11H2,2-5H3,(H,31,33,34).

What are the key properties of 1-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-ethoxypyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]but-3-en-2-one?

1-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-ethoxypyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]but-3-en-2-one has a molecular weight of 553.45 g/mol, XLogP of 6.76, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-ethoxypyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]but-3-en-2-one is sourced from PubChem (CID 161436783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).