7-[(3E)-hexa-1,3,5-trien-3-yl]-8-methyl-N-[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen

C23H31N7O — CID 144921650

About 7-[(3E)-hexa-1,3,5-trien-3-yl]-8-methyl-N-[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen

7-[(3E)-hexa-1,3,5-trien-3-yl]-8-methyl-N-[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen (PubChem CID 144921650) has the molecular formula C23H31N7O and a molecular weight of 421.55 g/mol. Its IUPAC name is 7-[(3E)-hexa-1,3,5-trien-3-yl]-8-methyl-N-[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen.

Molecular Properties

• Compound Name: 7-[(3E)-hexa-1,3,5-trien-3-yl]-8-methyl-N-[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen
• PubChem CID: 144921650
• Molecular Formula: C23H31N7O
• Molecular Weight: 421.55 g/mol
• Exact Mass: 421.26
• IUPAC Name: 7-[(3E)-hexa-1,3,5-trien-3-yl]-8-methyl-N-[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen
• SMILES: C=C/C=C(\C=C)C1COc2cnc(NC3CCN(c4cc(C)ncn4)CC3)nc2N1C.[H][H]
• InChI: InChI=1S/C23H29N7O.H2/c1-5-7-17(6-2)19-14-31-20-13-24-23(28-22(20)29(19)4)27-18-8-10-30(11-9-18)21-12-16(3)25-15-26-21;/h5-7,12-13,15,18-19H,1-2,8-11,14H2,3-4H3,(H,24,27,28);1H/b17-7+
• InChIKey: DDDMBCWJFWARPR-VYYXIRCESA-N
• XLogP: 3.40
• TPSA: 79.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.55
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(3E)-hexa-1,3,5-trien-3-yl]-8-methyl-N-[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen?

The IUPAC name of 7-[(3E)-hexa-1,3,5-trien-3-yl]-8-methyl-N-[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen (CID 144921650) is 7-[(3E)-hexa-1,3,5-trien-3-yl]-8-methyl-N-[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen.

What is the SMILES notation for 7-[(3E)-hexa-1,3,5-trien-3-yl]-8-methyl-N-[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen?

The canonical SMILES for 7-[(3E)-hexa-1,3,5-trien-3-yl]-8-methyl-N-[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen is C=C/C=C(\C=C)C1COc2cnc(NC3CCN(c4cc(C)ncn4)CC3)nc2N1C.[H][H].

What is the InChIKey of 7-[(3E)-hexa-1,3,5-trien-3-yl]-8-methyl-N-[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen?

The InChIKey is DDDMBCWJFWARPR-VYYXIRCESA-N. The full InChI is InChI=1S/C23H29N7O.H2/c1-5-7-17(6-2)19-14-31-20-13-24-23(28-22(20)29(19)4)27-18-8-10-30(11-9-18)21-12-16(3)25-15-26-21;/h5-7,12-13,15,18-19H,1-2,8-11,14H2,3-4H3,(H,24,27,28);1H/b17-7+;.

What are the key properties of 7-[(3E)-hexa-1,3,5-trien-3-yl]-8-methyl-N-[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen?

7-[(3E)-hexa-1,3,5-trien-3-yl]-8-methyl-N-[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen has a molecular weight of 421.55 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3E)-hexa-1,3,5-trien-3-yl]-8-methyl-N-[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen is sourced from PubChem (CID 144921650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).