3-[[[2-[3-(3-amino-2-hydroxypropoxy)phenyl]-6-(cyclopropylamino)-5-methanimidoylpyrimidin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one

C25H31N7O3 — CID 134216508

About 3-[[[2-[3-(3-amino-2-hydroxypropoxy)phenyl]-6-(cyclopropylamino)-5-methanimidoylpyrimidin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one

3-[[[2-[3-(3-amino-2-hydroxypropoxy)phenyl]-6-(cyclopropylamino)-5-methanimidoylpyrimidin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one (PubChem CID 134216508) has the molecular formula C25H31N7O3 and a molecular weight of 477.57 g/mol. Its IUPAC name is 3-[[[2-[3-(3-amino-2-hydroxypropoxy)phenyl]-6-(cyclopropylamino)-5-methanimidoylpyrimidin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 3-[[[2-[3-(3-amino-2-hydroxypropoxy)phenyl]-6-(cyclopropylamino)-5-methanimidoylpyrimidin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
• PubChem CID: 134216508
• Molecular Formula: C25H31N7O3
• Molecular Weight: 477.57 g/mol
• Exact Mass: 477.25
• IUPAC Name: 3-[[[2-[3-(3-amino-2-hydroxypropoxy)phenyl]-6-(cyclopropylamino)-5-methanimidoylpyrimidin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
• SMILES: [H]/N=C/c1c(NCc2c(C)cc(C)[nH]c2=O)nc(-c2cccc(OCC(O)CN)c2)nc1NC1CC1
• InChI: InChI=1S/C25H31N7O3/c1-14-8-15(2)29-25(34)21(14)12-28-23-20(11-27)24(30-17-6-7-17)32-22(31-23)16-4-3-5-19(9-16)35-13-18(33)10-26/h3-5,8-9,11,17-18,27,33H,6-7,10,12-13,26H2,1-2H3,(H,29,34)(H2,28,30,31,32)/b27-11+
• InChIKey: FKEUIEJQYPJGII-LUOAPIJWSA-N
• XLogP: 2.33
• TPSA: 162.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.57
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-[3-(3-amino-2-hydroxypropoxy)phenyl]-6-(cyclopropylamino)-5-methanimidoylpyrimidin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one?

The IUPAC name of 3-[[[2-[3-(3-amino-2-hydroxypropoxy)phenyl]-6-(cyclopropylamino)-5-methanimidoylpyrimidin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one (CID 134216508) is 3-[[[2-[3-(3-amino-2-hydroxypropoxy)phenyl]-6-(cyclopropylamino)-5-methanimidoylpyrimidin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one.

What is the SMILES notation for 3-[[[2-[3-(3-amino-2-hydroxypropoxy)phenyl]-6-(cyclopropylamino)-5-methanimidoylpyrimidin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one?

The canonical SMILES for 3-[[[2-[3-(3-amino-2-hydroxypropoxy)phenyl]-6-(cyclopropylamino)-5-methanimidoylpyrimidin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one is [H]/N=C/c1c(NCc2c(C)cc(C)[nH]c2=O)nc(-c2cccc(OCC(O)CN)c2)nc1NC1CC1.

What is the InChIKey of 3-[[[2-[3-(3-amino-2-hydroxypropoxy)phenyl]-6-(cyclopropylamino)-5-methanimidoylpyrimidin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one?

The InChIKey is FKEUIEJQYPJGII-LUOAPIJWSA-N. The full InChI is InChI=1S/C25H31N7O3/c1-14-8-15(2)29-25(34)21(14)12-28-23-20(11-27)24(30-17-6-7-17)32-22(31-23)16-4-3-5-19(9-16)35-13-18(33)10-26/h3-5,8-9,11,17-18,27,33H,6-7,10,12-13,26H2,1-2H3,(H,29,34)(H2,28,30,31,32)/b27-11+.

What are the key properties of 3-[[[2-[3-(3-amino-2-hydroxypropoxy)phenyl]-6-(cyclopropylamino)-5-methanimidoylpyrimidin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one?

3-[[[2-[3-(3-amino-2-hydroxypropoxy)phenyl]-6-(cyclopropylamino)-5-methanimidoylpyrimidin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one has a molecular weight of 477.57 g/mol, XLogP of 2.33, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[2-[3-(3-amino-2-hydroxypropoxy)phenyl]-6-(cyclopropylamino)-5-methanimidoylpyrimidin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 134216508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).