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

C25H32N6O5 — CID 144709144

About N-[4-[[3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide

N-[4-[[3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 144709144) has the molecular formula C25H32N6O5 and a molecular weight of 496.57 g/mol. Its IUPAC name is N-[4-[[3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[[3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide
• PubChem CID: 144709144
• Molecular Formula: C25H32N6O5
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.24
• IUPAC Name: N-[4-[[3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide
• SMILES: C=CC(=O)NC1COCC1Nc1ncc2c(n1)N(CC)C(=O)N(c1c(C)c(OC)cc(OC)c1C)C2
• InChI: InChI=1S/C25H32N6O5/c1-7-21(32)27-17-12-36-13-18(17)28-24-26-10-16-11-31(25(33)30(8-2)23(16)29-24)22-14(3)19(34-5)9-20(35-6)15(22)4/h7,9-10,17-18H,1,8,11-13H2,2-6H3,(H,27,32)(H,26,28,29)
• InChIKey: HZBUUPKBCIFXHM-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 118.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	2.56
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-(3,5-dimethoxy-2,6-dimethylphenyl)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide?

The IUPAC name of N-[4-[[3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide (CID 144709144) is N-[4-[[3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-ethyl-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-(3,5-dimethoxy-2,6-dimethylphenyl)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide?

The canonical SMILES for N-[4-[[3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide is C=CC(=O)NC1COCC1Nc1ncc2c(n1)N(CC)C(=O)N(c1c(C)c(OC)cc(OC)c1C)C2.

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

The InChIKey is HZBUUPKBCIFXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O5/c1-7-21(32)27-17-12-36-13-18(17)28-24-26-10-16-11-31(25(33)30(8-2)23(16)29-24)22-14(3)19(34-5)9-20(35-6)15(22)4/h7,9-10,17-18H,1,8,11-13H2,2-6H3,(H,27,32)(H,26,28,29).

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

N-[4-[[3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 496.57 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 144709144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).