2-[[(3S)-4-azidooxan-3-yl]amino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrimido[5,4-c][1,8]naphthyridin-5-one

C23H20Cl2N8O4 — CID 166930205

About 2-[[(3S)-4-azidooxan-3-yl]amino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrimido[5,4-c][1,8]naphthyridin-5-one

2-[[(3S)-4-azidooxan-3-yl]amino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrimido[5,4-c][1,8]naphthyridin-5-one (PubChem CID 166930205) has the molecular formula C23H20Cl2N8O4 and a molecular weight of 543.37 g/mol. Its IUPAC name is 2-[[(3S)-4-azidooxan-3-yl]amino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrimido[5,4-c][1,8]naphthyridin-5-one.

Molecular Properties

• Compound Name: 2-[[(3S)-4-azidooxan-3-yl]amino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrimido[5,4-c][1,8]naphthyridin-5-one
• PubChem CID: 166930205
• Molecular Formula: C23H20Cl2N8O4
• Molecular Weight: 543.37 g/mol
• Exact Mass: 542.10
• IUPAC Name: 2-[[(3S)-4-azidooxan-3-yl]amino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrimido[5,4-c][1,8]naphthyridin-5-one
• SMILES: COc1cc(OC)c(Cl)c(-n2c(=O)c3cnc(N[C@@H]4COCCC4N=[N+]=[N-])nc3c3cccnc32)c1Cl
• InChI: InChI=1S/C23H20Cl2N8O4/c1-35-15-8-16(36-2)18(25)20(17(15)24)33-21-11(4-3-6-27-21)19-12(22(33)34)9-28-23(30-19)29-14-10-37-7-5-13(14)31-32-26/h3-4,6,8-9,13-14H,5,7,10H2,1-2H3,(H,28,29,30)/t13?,14-/m1/s1
• InChIKey: JCEGWTAKZDPCAM-ARLHGKGLSA-N
• XLogP: 4.53
• TPSA: 149.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.37
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-4-azidooxan-3-yl]amino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrimido[5,4-c][1,8]naphthyridin-5-one?

The IUPAC name of 2-[[(3S)-4-azidooxan-3-yl]amino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrimido[5,4-c][1,8]naphthyridin-5-one (CID 166930205) is 2-[[(3S)-4-azidooxan-3-yl]amino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrimido[5,4-c][1,8]naphthyridin-5-one.

What is the SMILES notation for 2-[[(3S)-4-azidooxan-3-yl]amino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrimido[5,4-c][1,8]naphthyridin-5-one?

The canonical SMILES for 2-[[(3S)-4-azidooxan-3-yl]amino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrimido[5,4-c][1,8]naphthyridin-5-one is COc1cc(OC)c(Cl)c(-n2c(=O)c3cnc(N[C@@H]4COCCC4N=[N+]=[N-])nc3c3cccnc32)c1Cl.

What is the InChIKey of 2-[[(3S)-4-azidooxan-3-yl]amino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrimido[5,4-c][1,8]naphthyridin-5-one?

The InChIKey is JCEGWTAKZDPCAM-ARLHGKGLSA-N. The full InChI is InChI=1S/C23H20Cl2N8O4/c1-35-15-8-16(36-2)18(25)20(17(15)24)33-21-11(4-3-6-27-21)19-12(22(33)34)9-28-23(30-19)29-14-10-37-7-5-13(14)31-32-26/h3-4,6,8-9,13-14H,5,7,10H2,1-2H3,(H,28,29,30)/t13?,14-/m1/s1.

What are the key properties of 2-[[(3S)-4-azidooxan-3-yl]amino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrimido[5,4-c][1,8]naphthyridin-5-one?

2-[[(3S)-4-azidooxan-3-yl]amino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrimido[5,4-c][1,8]naphthyridin-5-one has a molecular weight of 543.37 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S)-4-azidooxan-3-yl]amino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrimido[5,4-c][1,8]naphthyridin-5-one is sourced from PubChem (CID 166930205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).