5-amino-6-[C-[4-(aminomethyl)phenyl]-N-methylcarbonimidoyl]-3-[[4-hydroxy-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one

C28H37N7O3 — CID 166664532

About 5-amino-6-[C-[4-(aminomethyl)phenyl]-N-methylcarbonimidoyl]-3-[[4-hydroxy-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one

5-amino-6-[C-[4-(aminomethyl)phenyl]-N-methylcarbonimidoyl]-3-[[4-hydroxy-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 166664532) has the molecular formula C28H37N7O3 and a molecular weight of 519.65 g/mol. Its IUPAC name is 5-amino-6-[C-[4-(aminomethyl)phenyl]-N-methylcarbonimidoyl]-3-[[4-hydroxy-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-amino-6-[C-[4-(aminomethyl)phenyl]-N-methylcarbonimidoyl]-3-[[4-hydroxy-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
• PubChem CID: 166664532
• Molecular Formula: C28H37N7O3
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.30
• IUPAC Name: 5-amino-6-[C-[4-(aminomethyl)phenyl]-N-methylcarbonimidoyl]-3-[[4-hydroxy-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
• SMILES: C/N=C(\c1ccc(CN)cc1)c1ncn(CC2(O)CCN(Cc3ncc(C)c(OC)c3C)CC2)c(=O)c1N
• InChI: InChI=1S/C28H37N7O3/c1-18-14-32-22(19(2)26(18)38-4)15-34-11-9-28(37,10-12-34)16-35-17-33-25(23(30)27(35)36)24(31-3)21-7-5-20(13-29)6-8-21/h5-8,14,17,37H,9-13,15-16,29-30H2,1-4H3/b31-24+
• InChIKey: DEVVKKGOCOYGES-QFMPWRQOSA-N
• XLogP: 1.80
• TPSA: 144.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-[C-[4-(aminomethyl)phenyl]-N-methylcarbonimidoyl]-3-[[4-hydroxy-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?

The IUPAC name of 5-amino-6-[C-[4-(aminomethyl)phenyl]-N-methylcarbonimidoyl]-3-[[4-hydroxy-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one (CID 166664532) is 5-amino-6-[C-[4-(aminomethyl)phenyl]-N-methylcarbonimidoyl]-3-[[4-hydroxy-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one.

What is the SMILES notation for 5-amino-6-[C-[4-(aminomethyl)phenyl]-N-methylcarbonimidoyl]-3-[[4-hydroxy-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?

The canonical SMILES for 5-amino-6-[C-[4-(aminomethyl)phenyl]-N-methylcarbonimidoyl]-3-[[4-hydroxy-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one is C/N=C(\c1ccc(CN)cc1)c1ncn(CC2(O)CCN(Cc3ncc(C)c(OC)c3C)CC2)c(=O)c1N.

What is the InChIKey of 5-amino-6-[C-[4-(aminomethyl)phenyl]-N-methylcarbonimidoyl]-3-[[4-hydroxy-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?

The InChIKey is DEVVKKGOCOYGES-QFMPWRQOSA-N. The full InChI is InChI=1S/C28H37N7O3/c1-18-14-32-22(19(2)26(18)38-4)15-34-11-9-28(37,10-12-34)16-35-17-33-25(23(30)27(35)36)24(31-3)21-7-5-20(13-29)6-8-21/h5-8,14,17,37H,9-13,15-16,29-30H2,1-4H3/b31-24+.

What are the key properties of 5-amino-6-[C-[4-(aminomethyl)phenyl]-N-methylcarbonimidoyl]-3-[[4-hydroxy-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?

5-amino-6-[C-[4-(aminomethyl)phenyl]-N-methylcarbonimidoyl]-3-[[4-hydroxy-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 519.65 g/mol, XLogP of 1.80, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-6-[C-[4-(aminomethyl)phenyl]-N-methylcarbonimidoyl]-3-[[4-hydroxy-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 166664532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).