3-chloro-1-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methyl-4-pyridinyl]-6-methyl-4-phenylmethoxypyridin-2-one;3-chloro-4-hydroxy-6-methyl-1-[5-methyl-2-[2-(1,1,1-trideuterio-2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]pyridin-2-one;2-(chloromethyl)-3,5-difluoropyridine;3-chloro-6-methyl-1-[5-methyl-2-[2-(1,1,1-trideuterio-2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-4-phenylmethoxypyridin-2-one;3,3,3-trideuterio-2-hydroxy-2-methylpropanimidamide

C79H82Cl4F2N14O10 — CID 167564494

About 3-chloro-1-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methyl-4-pyridinyl]-6-methyl-4-phenylmethoxypyridin-2-one;3-chloro-4-hydroxy-6-methyl-1-[5-methyl-2-[2-(1,1,1-trideuterio-2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]pyridin-2-one;2-(chloromethyl)-3,5-difluoropyridine;3-chloro-6-methyl-1-[5-methyl-2-[2-(1,1,1-trideuterio-2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-4-phenylmethoxypyridin-2-one;3,3,3-trideuterio-2-hydroxy-2-methylpropanimidamide

3-chloro-1-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methyl-4-pyridinyl]-6-methyl-4-phenylmethoxypyridin-2-one;3-chloro-4-hydroxy-6-methyl-1-[5-methyl-2-[2-(1,1,1-trideuterio-2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]pyridin-2-one;2-(chloromethyl)-3,5-difluoropyridine;3-chloro-6-methyl-1-[5-methyl-2-[2-(1,1,1-trideuterio-2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-4-phenylmethoxypyridin-2-one;3,3,3-trideuterio-2-hydroxy-2-methylpropanimidamide (PubChem CID 167564494) has the molecular formula C79H82Cl4F2N14O10 and a molecular weight of 1576.48 g/mol. Its IUPAC name is 3-chloro-1-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methyl-4-pyridinyl]-6-methyl-4-phenylmethoxypyridin-2-one;3-chloro-4-hydroxy-6-methyl-1-[5-methyl-2-[2-(1,1,1-trideuterio-2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]pyridin-2-one;2-(chloromethyl)-3,5-difluoropyridine;3-chloro-6-methyl-1-[5-methyl-2-[2-(1,1,1-trideuterio-2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-4-phenylmethoxypyridin-2-one;3,3,3-trideuterio-2-hydroxy-2-methylpropanimidamide.

Molecular Properties

• Compound Name: 3-chloro-1-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methyl-4-pyridinyl]-6-methyl-4-phenylmethoxypyridin-2-one;3-chloro-4-hydroxy-6-methyl-1-[5-methyl-2-[2-(1,1,1-trideuterio-2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]pyridin-2-one;2-(chloromethyl)-3,5-difluoropyridine;3-chloro-6-methyl-1-[5-methyl-2-[2-(1,1,1-trideuterio-2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-4-phenylmethoxypyridin-2-one;3,3,3-trideuterio-2-hydroxy-2-methylpropanimidamide
• PubChem CID: 167564494
• Molecular Formula: C79H82Cl4F2N14O10
• Molecular Weight: 1576.48 g/mol
• Exact Mass: 1573.56
• IUPAC Name: 3-chloro-1-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methyl-4-pyridinyl]-6-methyl-4-phenylmethoxypyridin-2-one;3-chloro-4-hydroxy-6-methyl-1-[5-methyl-2-[2-(1,1,1-trideuterio-2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]pyridin-2-one;2-(chloromethyl)-3,5-difluoropyridine;3-chloro-6-methyl-1-[5-methyl-2-[2-(1,1,1-trideuterio-2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-4-phenylmethoxypyridin-2-one;3,3,3-trideuterio-2-hydroxy-2-methylpropanimidamide
• SMILES: Cc1cnc(C(=O)/C=C/N(C)C)cc1-n1c(C)cc(OCc2ccccc2)c(Cl)c1=O.Fc1cnc(CCl)c(F)c1.[2H]C([2H])([2H])C(C)(O)c1nccc(-c2cc(-n3c(C)cc(O)c(Cl)c3=O)c(C)cn2)n1.[2H]C([2H])([2H])C(C)(O)c1nccc(-c2cc(-n3c(C)cc(OCc4ccccc4)c(Cl)c3=O)c(C)cn2)n1.[H]/N=C(\N)C(C)(O)C([2H])([2H])[2H]
• InChI: InChI=1S/C26H25ClN4O3.C24H24ClN3O3.C19H19ClN4O3.C6H4ClF2N.C4H10N2O/c1-16-14-29-20(19-10-11-28-25(30-19)26(3,4)33)13-21(16)31-17(2)12-22(23(27)24(31)32)34-15-18-8-6-5-7-9-18;1-16-14-26-19(21(29)10-11-27(3)4)13-20(16)28-17(2)12-22(23(25)24(28)30)31-15-18-8-6-5-7-9-18;1-10-9-22-13(12-5-6-21-18(23-12)19(3,4)27)8-14(10)24-11(2)7-15(25)16(20)17(24)26;7-2-6-5(9)1-4(8)3-10-6;1-4(2,7)3(5)6/h5-14,33H,15H2,1-4H3;5-14H,15H2,1-4H3;5-9,25,27H,1-4H3;1,3H,2H2;7H,1-2H3,(H3,5,6)/b;11-10+;;;/i3D3;;3D3;;1D3
• InChIKey: FCGFTFJJJKJVGZ-AREMYFCOSA-N
• XLogP: 13.79
• TPSA: 338.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1576.48
LogP ≤ 5	13.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methyl-4-pyridinyl]-6-methyl-4-phenylmethoxypyridin-2-one;3-chloro-4-hydroxy-6-methyl-1-[5-methyl-2-[2-(1,1,1-trideuterio-2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]pyridin-2-one;2-(chloromethyl)-3,5-difluoropyridine;3-chloro-6-methyl-1-[5-methyl-2-[2-(1,1,1-trideuterio-2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-4-phenylmethoxypyridin-2-one;3,3,3-trideuterio-2-hydroxy-2-methylpropanimidamide?

The IUPAC name of 3-chloro-1-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methyl-4-pyridinyl]-6-methyl-4-phenylmethoxypyridin-2-one;3-chloro-4-hydroxy-6-methyl-1-[5-methyl-2-[2-(1,1,1-trideuterio-2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]pyridin-2-one;2-(chloromethyl)-3,5-difluoropyridine;3-chloro-6-methyl-1-[5-methyl-2-[2-(1,1,1-trideuterio-2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-4-phenylmethoxypyridin-2-one;3,3,3-trideuterio-2-hydroxy-2-methylpropanimidamide (CID 167564494) is 3-chloro-1-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methyl-4-pyridinyl]-6-methyl-4-phenylmethoxypyridin-2-one;3-chloro-4-hydroxy-6-methyl-1-[5-methyl-2-[2-(1,1,1-trideuterio-2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]pyridin-2-one;2-(chloromethyl)-3,5-difluoropyridine;3-chloro-6-methyl-1-[5-methyl-2-[2-(1,1,1-trideuterio-2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-4-phenylmethoxypyridin-2-one;3,3,3-trideuterio-2-hydroxy-2-methylpropanimidamide.

What is the SMILES notation for 3-chloro-1-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methyl-4-pyridinyl]-6-methyl-4-phenylmethoxypyridin-2-one;3-chloro-4-hydroxy-6-methyl-1-[5-methyl-2-[2-(1,1,1-trideuterio-2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]pyridin-2-one;2-(chloromethyl)-3,5-difluoropyridine;3-chloro-6-methyl-1-[5-methyl-2-[2-(1,1,1-trideuterio-2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-4-phenylmethoxypyridin-2-one;3,3,3-trideuterio-2-hydroxy-2-methylpropanimidamide?

The canonical SMILES for 3-chloro-1-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methyl-4-pyridinyl]-6-methyl-4-phenylmethoxypyridin-2-one;3-chloro-4-hydroxy-6-methyl-1-[5-methyl-2-[2-(1,1,1-trideuterio-2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]pyridin-2-one;2-(chloromethyl)-3,5-difluoropyridine;3-chloro-6-methyl-1-[5-methyl-2-[2-(1,1,1-trideuterio-2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-4-phenylmethoxypyridin-2-one;3,3,3-trideuterio-2-hydroxy-2-methylpropanimidamide is Cc1cnc(C(=O)/C=C/N(C)C)cc1-n1c(C)cc(OCc2ccccc2)c(Cl)c1=O.Fc1cnc(CCl)c(F)c1.[2H]C([2H])([2H])C(C)(O)c1nccc(-c2cc(-n3c(C)cc(O)c(Cl)c3=O)c(C)cn2)n1.[2H]C([2H])([2H])C(C)(O)c1nccc(-c2cc(-n3c(C)cc(OCc4ccccc4)c(Cl)c3=O)c(C)cn2)n1.[H]/N=C(\N)C(C)(O)C([2H])([2H])[2H].

What is the InChIKey of 3-chloro-1-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methyl-4-pyridinyl]-6-methyl-4-phenylmethoxypyridin-2-one;3-chloro-4-hydroxy-6-methyl-1-[5-methyl-2-[2-(1,1,1-trideuterio-2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]pyridin-2-one;2-(chloromethyl)-3,5-difluoropyridine;3-chloro-6-methyl-1-[5-methyl-2-[2-(1,1,1-trideuterio-2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-4-phenylmethoxypyridin-2-one;3,3,3-trideuterio-2-hydroxy-2-methylpropanimidamide?

The InChIKey is FCGFTFJJJKJVGZ-AREMYFCOSA-N. The full InChI is InChI=1S/C26H25ClN4O3.C24H24ClN3O3.C19H19ClN4O3.C6H4ClF2N.C4H10N2O/c1-16-14-29-20(19-10-11-28-25(30-19)26(3,4)33)13-21(16)31-17(2)12-22(23(27)24(31)32)34-15-18-8-6-5-7-9-18;1-16-14-26-19(21(29)10-11-27(3)4)13-20(16)28-17(2)12-22(23(25)24(28)30)31-15-18-8-6-5-7-9-18;1-10-9-22-13(12-5-6-21-18(23-12)19(3,4)27)8-14(10)24-11(2)7-15(25)16(20)17(24)26;7-2-6-5(9)1-4(8)3-10-6;1-4(2,7)3(5)6/h5-14,33H,15H2,1-4H3;5-14H,15H2,1-4H3;5-9,25,27H,1-4H3;1,3H,2H2;7H,1-2H3,(H3,5,6)/b;11-10+;;;/i3D3;;3D3;;1D3.

What are the key properties of 3-chloro-1-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methyl-4-pyridinyl]-6-methyl-4-phenylmethoxypyridin-2-one;3-chloro-4-hydroxy-6-methyl-1-[5-methyl-2-[2-(1,1,1-trideuterio-2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]pyridin-2-one;2-(chloromethyl)-3,5-difluoropyridine;3-chloro-6-methyl-1-[5-methyl-2-[2-(1,1,1-trideuterio-2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-4-phenylmethoxypyridin-2-one;3,3,3-trideuterio-2-hydroxy-2-methylpropanimidamide?

3-chloro-1-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methyl-4-pyridinyl]-6-methyl-4-phenylmethoxypyridin-2-one;3-chloro-4-hydroxy-6-methyl-1-[5-methyl-2-[2-(1,1,1-trideuterio-2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]pyridin-2-one;2-(chloromethyl)-3,5-difluoropyridine;3-chloro-6-methyl-1-[5-methyl-2-[2-(1,1,1-trideuterio-2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-4-phenylmethoxypyridin-2-one;3,3,3-trideuterio-2-hydroxy-2-methylpropanimidamide has a molecular weight of 1576.48 g/mol, XLogP of 13.79, 21 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-1-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methyl-4-pyridinyl]-6-methyl-4-phenylmethoxypyridin-2-one;3-chloro-4-hydroxy-6-methyl-1-[5-methyl-2-[2-(1,1,1-trideuterio-2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]pyridin-2-one;2-(chloromethyl)-3,5-difluoropyridine;3-chloro-6-methyl-1-[5-methyl-2-[2-(1,1,1-trideuterio-2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-4-phenylmethoxypyridin-2-one;3,3,3-trideuterio-2-hydroxy-2-methylpropanimidamide is sourced from PubChem (CID 167564494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).