N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylimidazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide

C26H28Cl2N8O5 — CID 130433076

About N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylimidazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide

N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylimidazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 130433076) has the molecular formula C26H28Cl2N8O5 and a molecular weight of 603.47 g/mol. Its IUPAC name is N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylimidazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylimidazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide
• PubChem CID: 130433076
• Molecular Formula: C26H28Cl2N8O5
• Molecular Weight: 603.47 g/mol
• Exact Mass: 602.16
• IUPAC Name: N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylimidazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide
• SMILES: C=CC(=O)NC1COCC1Nc1ncc2c(n1)N(Cc1cn(C)cn1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
• InChI: InChI=1S/C26H28Cl2N8O5/c1-5-20(37)31-16-11-41-12-17(16)32-25-29-7-14-8-35(23-21(27)18(39-3)6-19(40-4)22(23)28)26(38)36(24(14)33-25)10-15-9-34(2)13-30-15/h5-7,9,13,16-17H,1,8,10-12H2,2-4H3,(H,31,37)(H,29,32,33)
• InChIKey: UGNUCPLIKZGEIX-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 135.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.47
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylimidazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide?

The IUPAC name of N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylimidazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide (CID 130433076) is N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylimidazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide.

What is the SMILES notation for N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylimidazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide?

The canonical SMILES for N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylimidazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide is C=CC(=O)NC1COCC1Nc1ncc2c(n1)N(Cc1cn(C)cn1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.

What is the InChIKey of N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylimidazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide?

The InChIKey is UGNUCPLIKZGEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N8O5/c1-5-20(37)31-16-11-41-12-17(16)32-25-29-7-14-8-35(23-21(27)18(39-3)6-19(40-4)22(23)28)26(38)36(24(14)33-25)10-15-9-34(2)13-30-15/h5-7,9,13,16-17H,1,8,10-12H2,2-4H3,(H,31,37)(H,29,32,33).

What are the key properties of N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylimidazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide?

N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylimidazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 603.47 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylimidazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 130433076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).