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

C24H28Cl2N6O5 — CID 90436688

About N-[4-[[3-(2,6-dichloro-3,5-diethoxyphenyl)-1-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-diethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 90436688) has the molecular formula C24H28Cl2N6O5 and a molecular weight of 551.43 g/mol. Its IUPAC name is N-[4-[[3-(2,6-dichloro-3,5-diethoxyphenyl)-1-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-diethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide
• PubChem CID: 90436688
• Molecular Formula: C24H28Cl2N6O5
• Molecular Weight: 551.43 g/mol
• Exact Mass: 550.15
• IUPAC Name: N-[4-[[3-(2,6-dichloro-3,5-diethoxyphenyl)-1-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(C)C(=O)N(c1c(Cl)c(OCC)cc(OCC)c1Cl)C2
• InChI: InChI=1S/C24H28Cl2N6O5/c1-5-18(33)28-14-11-35-12-15(14)29-23-27-9-13-10-32(24(34)31(4)22(13)30-23)21-19(25)16(36-6-2)8-17(20(21)26)37-7-3/h5,8-9,14-15H,1,6-7,10-12H2,2-4H3,(H,28,33)(H,27,29,30)
• InChIKey: GDSIELLTHMJOME-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 118.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.43
LogP ≤ 5	3.64
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 N-[4-[[3-(2,6-dichloro-3,5-diethoxyphenyl)-1-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-diethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide (CID 90436688) is N-[4-[[3-(2,6-dichloro-3,5-diethoxyphenyl)-1-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-diethoxyphenyl)-1-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-diethoxyphenyl)-1-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(C)C(=O)N(c1c(Cl)c(OCC)cc(OCC)c1Cl)C2.

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

The InChIKey is GDSIELLTHMJOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N6O5/c1-5-18(33)28-14-11-35-12-15(14)29-23-27-9-13-10-32(24(34)31(4)22(13)30-23)21-19(25)16(36-6-2)8-17(20(21)26)37-7-3/h5,8-9,14-15H,1,6-7,10-12H2,2-4H3,(H,28,33)(H,27,29,30).

What are the key properties of N-[4-[[3-(2,6-dichloro-3,5-diethoxyphenyl)-1-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-diethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 551.43 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-(2,6-dichloro-3,5-diethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 90436688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).