Sodium;carbanide;6-ethenyl-N-(4-methoxyphenyl)-N,2-dimethyl-5H-pyrimidin-5-id-4-amine;2-(2-(18F)fluoro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)-4-methoxy-N-methyl(18F)aniline;N-(4-methoxyphenyl)-2,5-dimethyl-N-(111C)methylpyrrolo[3,2-d]pyrimidin-4-amine;N-(4-(111C)methoxyphenyl)-N,2,5-trimethylpyrrolo[3,2-d]pyrimidin-4-amine

C₆₃H₆₉FN₁₅NaO₄-2 — CID 158978105

About Sodium;carbanide;6-ethenyl-N-(4-methoxyphenyl)-N,2-dimethyl-5H-pyrimidin-5-id-4-amine;2-(2-(18F)fluoro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)-4-methoxy-N-methyl(18F)aniline;N-(4-methoxyphenyl)-2,5-dimethyl-N-(111C)methylpyrrolo[3,2-d]pyrimidin-4-amine;N-(4-(111C)methoxyphenyl)-N,2,5-trimethylpyrrolo[3,2-d]pyrimidin-4-amine

Sodium;carbanide;6-ethenyl-N-(4-methoxyphenyl)-N,2-dimethyl-5H-pyrimidin-5-id-4-amine;2-(2-(18F)fluoro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)-4-methoxy-N-methyl(18F)aniline;N-(4-methoxyphenyl)-2,5-dimethyl-N-(111C)methylpyrrolo[3,2-d]pyrimidin-4-amine;N-(4-(111C)methoxyphenyl)-N,2,5-trimethylpyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 158978105) has the molecular formula C₆₃H₆₉FN₁₅NaO₄-2 and a molecular weight of 1139.34 g/mol. Its IUPAC name is sodium;carbanide;6-ethenyl-N-(4-methoxyphenyl)-N,2-dimethyl-5H-pyrimidin-5-id-4-amine;2-(2-(18F)fluoro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)-4-methoxy-N-methyl(18F)aniline;N-(4-methoxyphenyl)-2,5-dimethyl-N-(111C)methylpyrrolo[3,2-d]pyrimidin-4-amine;N-(4-(111C)methoxyphenyl)-N,2,5-trimethylpyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: Sodium;carbanide;6-ethenyl-N-(4-methoxyphenyl)-N,2-dimethyl-5H-pyrimidin-5-id-4-amine;2-(2-(18F)fluoro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)-4-methoxy-N-methyl(18F)aniline;N-(4-methoxyphenyl)-2,5-dimethyl-N-(111C)methylpyrrolo[3,2-d]pyrimidin-4-amine;N-(4-(111C)methoxyphenyl)-N,2,5-trimethylpyrrolo[3,2-d]pyrimidin-4-amine
• PubChem CID: 158978105
• Molecular Formula: C₆₃H₆₉FN₁₅NaO₄-2
• Molecular Weight: 1139.34 g/mol
• Exact Mass: 1138.58
• IUPAC Name: sodium;carbanide;6-ethenyl-N-(4-methoxyphenyl)-N,2-dimethyl-5H-pyrimidin-5-id-4-amine;2-(2-(18F)fluoro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)-4-methoxy-N-methyl(18F)aniline;N-(4-methoxyphenyl)-2,5-dimethyl-N-(111C)methylpyrrolo[3,2-d]pyrimidin-4-amine;N-(4-(111C)methoxyphenyl)-N,2,5-trimethylpyrrolo[3,2-d]pyrimidin-4-amine
• SMILES: CNc1ccc(OC)cc1-c1nc([18F])nc2ccn(C)c12.COc1ccc(N([11CH3])c2nc(C)nc3ccn(C)c23)cc1.Cc1nc(N(C)c2ccc(O[11CH3])cc2)c2c(ccn2C)n1.[CH3-].[H]/[C-]=C/c1[c-]c(N(C)c2ccc(OC)cc2)nc(C)n1.[Na+]
• InChI: InChI=1S/2C16H18N4O.C15H15FN4O.C15H15N3O.CH3.Na/c2*1-11-17-14-9-10-19(2)15(14)16(18-11)20(3)12-5-7-13(21-4)8-6-12;1-17-11-5-4-9(21-3)8-10(11)13-14-12(6-7-20(14)2)18-15(16)19-13;1-5-12-10-15(17-11(2)16-12)18(3)13-6-8-14(19-4)9-7-13;;/h2*5-10H,1-4H3;4-8,17H,1-3H3;1,5-9H,2-4H3;1H3;/q;;;-2;-1;+1/i4-1;3-1;16-1
• InChIKey: XEPGSDVZHHYFPZ-ITUDFTJYSA-N
• XLogP: 9.19
• TPSA: 176.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.34
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Sodium;carbanide;6-ethenyl-N-(4-methoxyphenyl)-N,2-dimethyl-5H-pyrimidin-5-id-4-amine;2-(2-(18F)fluoro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)-4-methoxy-N-methyl(18F)aniline;N-(4-methoxyphenyl)-2,5-dimethyl-N-(111C)methylpyrrolo[3,2-d]pyrimidin-4-amine;N-(4-(111C)methoxyphenyl)-N,2,5-trimethylpyrrolo[3,2-d]pyrimidin-4-amine?

The IUPAC name of Sodium;carbanide;6-ethenyl-N-(4-methoxyphenyl)-N,2-dimethyl-5H-pyrimidin-5-id-4-amine;2-(2-(18F)fluoro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)-4-methoxy-N-methyl(18F)aniline;N-(4-methoxyphenyl)-2,5-dimethyl-N-(111C)methylpyrrolo[3,2-d]pyrimidin-4-amine;N-(4-(111C)methoxyphenyl)-N,2,5-trimethylpyrrolo[3,2-d]pyrimidin-4-amine (CID 158978105) is sodium;carbanide;6-ethenyl-N-(4-methoxyphenyl)-N,2-dimethyl-5H-pyrimidin-5-id-4-amine;2-(2-(18F)fluoro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)-4-methoxy-N-methyl(18F)aniline;N-(4-methoxyphenyl)-2,5-dimethyl-N-(111C)methylpyrrolo[3,2-d]pyrimidin-4-amine;N-(4-(111C)methoxyphenyl)-N,2,5-trimethylpyrrolo[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for Sodium;carbanide;6-ethenyl-N-(4-methoxyphenyl)-N,2-dimethyl-5H-pyrimidin-5-id-4-amine;2-(2-(18F)fluoro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)-4-methoxy-N-methyl(18F)aniline;N-(4-methoxyphenyl)-2,5-dimethyl-N-(111C)methylpyrrolo[3,2-d]pyrimidin-4-amine;N-(4-(111C)methoxyphenyl)-N,2,5-trimethylpyrrolo[3,2-d]pyrimidin-4-amine?

The canonical SMILES for Sodium;carbanide;6-ethenyl-N-(4-methoxyphenyl)-N,2-dimethyl-5H-pyrimidin-5-id-4-amine;2-(2-(18F)fluoro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)-4-methoxy-N-methyl(18F)aniline;N-(4-methoxyphenyl)-2,5-dimethyl-N-(111C)methylpyrrolo[3,2-d]pyrimidin-4-amine;N-(4-(111C)methoxyphenyl)-N,2,5-trimethylpyrrolo[3,2-d]pyrimidin-4-amine is CNc1ccc(OC)cc1-c1nc([18F])nc2ccn(C)c12.COc1ccc(N([11CH3])c2nc(C)nc3ccn(C)c23)cc1.Cc1nc(N(C)c2ccc(O[11CH3])cc2)c2c(ccn2C)n1.[CH3-].[H]/[C-]=C/c1[c-]c(N(C)c2ccc(OC)cc2)nc(C)n1.[Na+].

What is the InChIKey of Sodium;carbanide;6-ethenyl-N-(4-methoxyphenyl)-N,2-dimethyl-5H-pyrimidin-5-id-4-amine;2-(2-(18F)fluoro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)-4-methoxy-N-methyl(18F)aniline;N-(4-methoxyphenyl)-2,5-dimethyl-N-(111C)methylpyrrolo[3,2-d]pyrimidin-4-amine;N-(4-(111C)methoxyphenyl)-N,2,5-trimethylpyrrolo[3,2-d]pyrimidin-4-amine?

The InChIKey is XEPGSDVZHHYFPZ-ITUDFTJYSA-N. The full InChI is InChI=1S/2C16H18N4O.C15H15FN4O.C15H15N3O.CH3.Na/c2*1-11-17-14-9-10-19(2)15(14)16(18-11)20(3)12-5-7-13(21-4)8-6-12;1-17-11-5-4-9(21-3)8-10(11)13-14-12(6-7-20(14)2)18-15(16)19-13;1-5-12-10-15(17-11(2)16-12)18(3)13-6-8-14(19-4)9-7-13;;/h2*5-10H,1-4H3;4-8,17H,1-3H3;1,5-9H,2-4H3;1H3;/q;;;-2;-1;+1/i4-1;3-1;16-1;;;.

What are the key properties of Sodium;carbanide;6-ethenyl-N-(4-methoxyphenyl)-N,2-dimethyl-5H-pyrimidin-5-id-4-amine;2-(2-(18F)fluoro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)-4-methoxy-N-methyl(18F)aniline;N-(4-methoxyphenyl)-2,5-dimethyl-N-(111C)methylpyrrolo[3,2-d]pyrimidin-4-amine;N-(4-(111C)methoxyphenyl)-N,2,5-trimethylpyrrolo[3,2-d]pyrimidin-4-amine?

Sodium;carbanide;6-ethenyl-N-(4-methoxyphenyl)-N,2-dimethyl-5H-pyrimidin-5-id-4-amine;2-(2-(18F)fluoro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)-4-methoxy-N-methyl(18F)aniline;N-(4-methoxyphenyl)-2,5-dimethyl-N-(111C)methylpyrrolo[3,2-d]pyrimidin-4-amine;N-(4-(111C)methoxyphenyl)-N,2,5-trimethylpyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 1139.34 g/mol, XLogP of 9.19, 13 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for Sodium;carbanide;6-ethenyl-N-(4-methoxyphenyl)-N,2-dimethyl-5H-pyrimidin-5-id-4-amine;2-(2-(18F)fluoro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)-4-methoxy-N-methyl(18F)aniline;N-(4-methoxyphenyl)-2,5-dimethyl-N-(111C)methylpyrrolo[3,2-d]pyrimidin-4-amine;N-(4-(111C)methoxyphenyl)-N,2,5-trimethylpyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 158978105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158978105 — identifiers, structure, computed properties (public domain)

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