6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one

C24H25Cl2N5O5 — CID 118295731

About 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one

6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 118295731) has the molecular formula C24H25Cl2N5O5 and a molecular weight of 534.40 g/mol. Its IUPAC name is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 118295731
• Molecular Formula: C24H25Cl2N5O5
• Molecular Weight: 534.40 g/mol
• Exact Mass: 533.12
• IUPAC Name: 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=CC(=O)N1CC(OCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)C1
• InChI: InChI=1S/C24H25Cl2N5O5/c1-5-18(32)30-11-14(12-30)36-7-6-31-22-13(10-28-24(27-2)29-22)8-15(23(31)33)19-20(25)16(34-3)9-17(35-4)21(19)26/h5,8-10,14H,1,6-7,11-12H2,2-4H3,(H,27,28,29)
• InChIKey: LPQUYUMWALKVKH-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.40
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one (CID 118295731) is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one is C=CC(=O)N1CC(OCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)C1.

What is the InChIKey of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is LPQUYUMWALKVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N5O5/c1-5-18(32)30-11-14(12-30)36-7-6-31-22-13(10-28-24(27-2)29-22)8-15(23(31)33)19-20(25)16(34-3)9-17(35-4)21(19)26/h5,8-10,14H,1,6-7,11-12H2,2-4H3,(H,27,28,29).

What are the key properties of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one?

6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 534.40 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 118295731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).