ethane;N-methyl-4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzamide;pentanedioic acid

C23H30N6O6 — CID 144593476

About ethane;N-methyl-4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzamide;pentanedioic acid

ethane;N-methyl-4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzamide;pentanedioic acid (PubChem CID 144593476) has the molecular formula C23H30N6O6 and a molecular weight of 486.53 g/mol. Its IUPAC name is ethane;N-methyl-4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzamide;pentanedioic acid.

Molecular Properties

• Compound Name: ethane;N-methyl-4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzamide;pentanedioic acid
• PubChem CID: 144593476
• Molecular Formula: C23H30N6O6
• Molecular Weight: 486.53 g/mol
• Exact Mass: 486.22
• IUPAC Name: ethane;N-methyl-4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzamide;pentanedioic acid
• SMILES: CC.CNC(=O)c1ccc(NCc2cnc3nc(C)[nH]c(=O)c3n2)cc1.O=C(O)CCCC(=O)O
• InChI: InChI=1S/C16H16N6O2.C5H8O4.C2H6/c1-9-20-14-13(16(24)21-9)22-12(8-19-14)7-18-11-5-3-10(4-6-11)15(23)17-2;6-4(7)2-1-3-5(8)9;1-2/h3-6,8,18H,7H2,1-2H3,(H,17,23)(H,19,20,21,24);1-3H2,(H,6,7)(H,8,9);1-2H3
• InChIKey: MPGYGBNJZRGXNG-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 187.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzamide;pentanedioic acid?

The IUPAC name of ethane;N-methyl-4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzamide;pentanedioic acid (CID 144593476) is ethane;N-methyl-4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzamide;pentanedioic acid.

What is the SMILES notation for ethane;N-methyl-4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzamide;pentanedioic acid?

The canonical SMILES for ethane;N-methyl-4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzamide;pentanedioic acid is CC.CNC(=O)c1ccc(NCc2cnc3nc(C)[nH]c(=O)c3n2)cc1.O=C(O)CCCC(=O)O.

What is the InChIKey of ethane;N-methyl-4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzamide;pentanedioic acid?

The InChIKey is MPGYGBNJZRGXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2.C5H8O4.C2H6/c1-9-20-14-13(16(24)21-9)22-12(8-19-14)7-18-11-5-3-10(4-6-11)15(23)17-2;6-4(7)2-1-3-5(8)9;1-2/h3-6,8,18H,7H2,1-2H3,(H,17,23)(H,19,20,21,24);1-3H2,(H,6,7)(H,8,9);1-2H3.

What are the key properties of ethane;N-methyl-4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzamide;pentanedioic acid?

ethane;N-methyl-4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzamide;pentanedioic acid has a molecular weight of 486.53 g/mol, XLogP of 2.35, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-methyl-4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzamide;pentanedioic acid is sourced from PubChem (CID 144593476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).