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

C28H36Cl2N6O4 — CID 118299125

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

6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[3-(dimethylamino)propylamino]-8-[2-(1-prop-2-enylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 118299125) has the molecular formula C28H36Cl2N6O4 and a molecular weight of 591.54 g/mol. Its IUPAC name is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[3-(dimethylamino)propylamino]-8-[2-(1-prop-2-enylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[3-(dimethylamino)propylamino]-8-[2-(1-prop-2-enylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 118299125
• Molecular Formula: C28H36Cl2N6O4
• Molecular Weight: 591.54 g/mol
• Exact Mass: 590.22
• IUPAC Name: 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[3-(dimethylamino)propylamino]-8-[2-(1-prop-2-enylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=CCN1CC(OCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NCCCN(C)C)nc32)C1
• InChI: InChI=1S/C28H36Cl2N6O4/c1-6-9-35-16-19(17-35)40-12-11-36-26-18(15-32-28(33-26)31-8-7-10-34(2)3)13-20(27(36)37)23-24(29)21(38-4)14-22(39-5)25(23)30/h6,13-15,19H,1,7-12,16-17H2,2-5H3,(H,31,32,33)
• InChIKey: LLFSBFBPIZFBOG-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 93.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.54
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[3-(dimethylamino)propylamino]-8-[2-(1-prop-2-enylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one (CID 118299125) is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[3-(dimethylamino)propylamino]-8-[2-(1-prop-2-enylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one.

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

The canonical SMILES for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[3-(dimethylamino)propylamino]-8-[2-(1-prop-2-enylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one is C=CCN1CC(OCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NCCCN(C)C)nc32)C1.

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

The InChIKey is LLFSBFBPIZFBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Cl2N6O4/c1-6-9-35-16-19(17-35)40-12-11-36-26-18(15-32-28(33-26)31-8-7-10-34(2)3)13-20(27(36)37)23-24(29)21(38-4)14-22(39-5)25(23)30/h6,13-15,19H,1,7-12,16-17H2,2-5H3,(H,31,32,33).

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

6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[3-(dimethylamino)propylamino]-8-[2-(1-prop-2-enylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 591.54 g/mol, XLogP of 4.03, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[3-(dimethylamino)propylamino]-8-[2-(1-prop-2-enylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 118299125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).