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

C22H24ClFN6O5 — CID 90436685

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

N-[4-[[3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 90436685) has the molecular formula C22H24ClFN6O5 and a molecular weight of 506.92 g/mol. Its IUPAC name is N-[4-[[3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-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-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide
• PubChem CID: 90436685
• Molecular Formula: C22H24ClFN6O5
• Molecular Weight: 506.92 g/mol
• Exact Mass: 506.15
• IUPAC Name: N-[4-[[3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-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(F)c(OC)cc(OC)c1Cl)C2
• InChI: InChI=1S/C22H24ClFN6O5/c1-5-16(31)26-12-9-35-10-13(12)27-21-25-7-11-8-30(22(32)29(2)20(11)28-21)19-17(23)14(33-3)6-15(34-4)18(19)24/h5-7,12-13H,1,8-10H2,2-4H3,(H,26,31)(H,25,27,28)
• InChIKey: YGSWDRRXXLTDMW-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 118.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.92
LogP ≤ 5	2.34
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-chloro-6-fluoro-3,5-dimethoxyphenyl)-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-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide (CID 90436685) is N-[4-[[3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-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-chloro-6-fluoro-3,5-dimethoxyphenyl)-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-chloro-6-fluoro-3,5-dimethoxyphenyl)-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(F)c(OC)cc(OC)c1Cl)C2.

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

The InChIKey is YGSWDRRXXLTDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN6O5/c1-5-16(31)26-12-9-35-10-13(12)27-21-25-7-11-8-30(22(32)29(2)20(11)28-21)19-17(23)14(33-3)6-15(34-4)18(19)24/h5-7,12-13H,1,8-10H2,2-4H3,(H,26,31)(H,25,27,28).

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

N-[4-[[3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 506.92 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 90436685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).