N-[2-[[3-(2,6-dichloro-3-hydroxy-5-methylphenyl)-1-(2,2-difluoroethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide

C24H20Cl2F2N6O3 — CID 166655107

About N-[2-[[3-(2,6-dichloro-3-hydroxy-5-methylphenyl)-1-(2,2-difluoroethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide

N-[2-[[3-(2,6-dichloro-3-hydroxy-5-methylphenyl)-1-(2,2-difluoroethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide (PubChem CID 166655107) has the molecular formula C24H20Cl2F2N6O3 and a molecular weight of 549.37 g/mol. Its IUPAC name is N-[2-[[3-(2,6-dichloro-3-hydroxy-5-methylphenyl)-1-(2,2-difluoroethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[3-(2,6-dichloro-3-hydroxy-5-methylphenyl)-1-(2,2-difluoroethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 166655107
• Molecular Formula: C24H20Cl2F2N6O3
• Molecular Weight: 549.37 g/mol
• Exact Mass: 548.09
• IUPAC Name: N-[2-[[3-(2,6-dichloro-3-hydroxy-5-methylphenyl)-1-(2,2-difluoroethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccccc1Nc1ncc2c(n1)N(CC(F)F)C(=O)N(c1c(Cl)c(C)cc(O)c1Cl)C2
• InChI: InChI=1S/C24H20Cl2F2N6O3/c1-3-18(36)30-14-6-4-5-7-15(14)31-23-29-9-13-10-33(21-19(25)12(2)8-16(35)20(21)26)24(37)34(11-17(27)28)22(13)32-23/h3-9,17,35H,1,10-11H2,2H3,(H,30,36)(H,29,31,32)
• InChIKey: ORNLUSGROQEXMV-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 110.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.37
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(2,6-dichloro-3-hydroxy-5-methylphenyl)-1-(2,2-difluoroethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[3-(2,6-dichloro-3-hydroxy-5-methylphenyl)-1-(2,2-difluoroethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide (CID 166655107) is N-[2-[[3-(2,6-dichloro-3-hydroxy-5-methylphenyl)-1-(2,2-difluoroethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[3-(2,6-dichloro-3-hydroxy-5-methylphenyl)-1-(2,2-difluoroethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[3-(2,6-dichloro-3-hydroxy-5-methylphenyl)-1-(2,2-difluoroethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1ncc2c(n1)N(CC(F)F)C(=O)N(c1c(Cl)c(C)cc(O)c1Cl)C2.

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

The InChIKey is ORNLUSGROQEXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2F2N6O3/c1-3-18(36)30-14-6-4-5-7-15(14)31-23-29-9-13-10-33(21-19(25)12(2)8-16(35)20(21)26)24(37)34(11-17(27)28)22(13)32-23/h3-9,17,35H,1,10-11H2,2H3,(H,30,36)(H,29,31,32).

What are the key properties of N-[2-[[3-(2,6-dichloro-3-hydroxy-5-methylphenyl)-1-(2,2-difluoroethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?

N-[2-[[3-(2,6-dichloro-3-hydroxy-5-methylphenyl)-1-(2,2-difluoroethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide has a molecular weight of 549.37 g/mol, XLogP of 5.88, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-(2,6-dichloro-3-hydroxy-5-methylphenyl)-1-(2,2-difluoroethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 166655107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).