[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(ethylamino)pyrido[3,4-d]pyrimidin-2-yl]-[4-(prop-2-enoylamino)oxolan-3-yl]azanide

C24H25Cl2N6O4- — CID 163978344

About [6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(ethylamino)pyrido[3,4-d]pyrimidin-2-yl]-[4-(prop-2-enoylamino)oxolan-3-yl]azanide

[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(ethylamino)pyrido[3,4-d]pyrimidin-2-yl]-[4-(prop-2-enoylamino)oxolan-3-yl]azanide (PubChem CID 163978344) has the molecular formula C24H25Cl2N6O4- and a molecular weight of 532.41 g/mol. Its IUPAC name is [6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(ethylamino)pyrido[3,4-d]pyrimidin-2-yl]-[4-(prop-2-enoylamino)oxolan-3-yl]azanide.

Molecular Properties

• Compound Name: [6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(ethylamino)pyrido[3,4-d]pyrimidin-2-yl]-[4-(prop-2-enoylamino)oxolan-3-yl]azanide
• PubChem CID: 163978344
• Molecular Formula: C24H25Cl2N6O4-
• Molecular Weight: 532.41 g/mol
• Exact Mass: 531.13
• IUPAC Name: [6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(ethylamino)pyrido[3,4-d]pyrimidin-2-yl]-[4-(prop-2-enoylamino)oxolan-3-yl]azanide
• SMILES: C=CC(=O)NC1COCC1[N-]c1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCC)c2n1
• InChI: InChI=1S/C24H26Cl2N6O4/c1-5-18(33)29-14-10-36-11-15(14)31-24-28-9-12-7-13(30-23(27-6-2)22(12)32-24)19-20(25)16(34-3)8-17(35-4)21(19)26/h5,7-9,14-15H,1,6,10-11H2,2-4H3,(H3,27,28,29,30,31,32,33)/p-1
• InChIKey: SWDJOGMHWXAHFN-UHFFFAOYSA-M
• XLogP: 4.52
• TPSA: 121.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.41
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
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 [6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(ethylamino)pyrido[3,4-d]pyrimidin-2-yl]-[4-(prop-2-enoylamino)oxolan-3-yl]azanide?

The IUPAC name of [6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(ethylamino)pyrido[3,4-d]pyrimidin-2-yl]-[4-(prop-2-enoylamino)oxolan-3-yl]azanide (CID 163978344) is [6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(ethylamino)pyrido[3,4-d]pyrimidin-2-yl]-[4-(prop-2-enoylamino)oxolan-3-yl]azanide.

What is the SMILES notation for [6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(ethylamino)pyrido[3,4-d]pyrimidin-2-yl]-[4-(prop-2-enoylamino)oxolan-3-yl]azanide?

The canonical SMILES for [6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(ethylamino)pyrido[3,4-d]pyrimidin-2-yl]-[4-(prop-2-enoylamino)oxolan-3-yl]azanide is C=CC(=O)NC1COCC1[N-]c1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCC)c2n1.

What is the InChIKey of [6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(ethylamino)pyrido[3,4-d]pyrimidin-2-yl]-[4-(prop-2-enoylamino)oxolan-3-yl]azanide?

The InChIKey is SWDJOGMHWXAHFN-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H26Cl2N6O4/c1-5-18(33)29-14-10-36-11-15(14)31-24-28-9-12-7-13(30-23(27-6-2)22(12)32-24)19-20(25)16(34-3)8-17(35-4)21(19)26/h5,7-9,14-15H,1,6,10-11H2,2-4H3,(H3,27,28,29,30,31,32,33)/p-1.

What are the key properties of [6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(ethylamino)pyrido[3,4-d]pyrimidin-2-yl]-[4-(prop-2-enoylamino)oxolan-3-yl]azanide?

[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(ethylamino)pyrido[3,4-d]pyrimidin-2-yl]-[4-(prop-2-enoylamino)oxolan-3-yl]azanide has a molecular weight of 532.41 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(ethylamino)pyrido[3,4-d]pyrimidin-2-yl]-[4-(prop-2-enoylamino)oxolan-3-yl]azanide is sourced from PubChem (CID 163978344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).