aminomethylidene-[[5-[[5-methoxy-6-(1-propan-2-yloxycarbonylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-6-methyl-2-pyridinyl]iminomethyl]azanium

C22H31N8O4+ — CID 143605902

About aminomethylidene-[[5-[[5-methoxy-6-(1-propan-2-yloxycarbonylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-6-methyl-2-pyridinyl]iminomethyl]azanium

aminomethylidene-[[5-[[5-methoxy-6-(1-propan-2-yloxycarbonylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-6-methyl-2-pyridinyl]iminomethyl]azanium (PubChem CID 143605902) has the molecular formula C22H31N8O4+ and a molecular weight of 471.54 g/mol. Its IUPAC name is aminomethylidene-[[5-[[5-methoxy-6-(1-propan-2-yloxycarbonylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-6-methyl-2-pyridinyl]iminomethyl]azanium.

Molecular Properties

• Compound Name: aminomethylidene-[[5-[[5-methoxy-6-(1-propan-2-yloxycarbonylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-6-methyl-2-pyridinyl]iminomethyl]azanium
• PubChem CID: 143605902
• Molecular Formula: C22H31N8O4+
• Molecular Weight: 471.54 g/mol
• Exact Mass: 471.25
• IUPAC Name: aminomethylidene-[[5-[[5-methoxy-6-(1-propan-2-yloxycarbonylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-6-methyl-2-pyridinyl]iminomethyl]azanium
• SMILES: COc1c(Nc2ccc(/N=C/[NH+]=C/N)nc2C)ncnc1OC1CCN(C(=O)OC(C)C)CC1
• InChI: InChI=1S/C22H30N8O4/c1-14(2)33-22(31)30-9-7-16(8-10-30)34-21-19(32-4)20(26-13-27-21)29-17-5-6-18(28-15(17)3)25-12-24-11-23/h5-6,11-14,16H,7-10H2,1-4H3,(H,26,27,29)(H2,23,24,25,28)/p+1
• InChIKey: QSJFJTRUMVVZDK-UHFFFAOYSA-O
• XLogP: 1.05
• TPSA: 151.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.54
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of aminomethylidene-[[5-[[5-methoxy-6-(1-propan-2-yloxycarbonylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-6-methyl-2-pyridinyl]iminomethyl]azanium?

The IUPAC name of aminomethylidene-[[5-[[5-methoxy-6-(1-propan-2-yloxycarbonylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-6-methyl-2-pyridinyl]iminomethyl]azanium (CID 143605902) is aminomethylidene-[[5-[[5-methoxy-6-(1-propan-2-yloxycarbonylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-6-methyl-2-pyridinyl]iminomethyl]azanium.

What is the SMILES notation for aminomethylidene-[[5-[[5-methoxy-6-(1-propan-2-yloxycarbonylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-6-methyl-2-pyridinyl]iminomethyl]azanium?

The canonical SMILES for aminomethylidene-[[5-[[5-methoxy-6-(1-propan-2-yloxycarbonylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-6-methyl-2-pyridinyl]iminomethyl]azanium is COc1c(Nc2ccc(/N=C/[NH+]=C/N)nc2C)ncnc1OC1CCN(C(=O)OC(C)C)CC1.

What is the InChIKey of aminomethylidene-[[5-[[5-methoxy-6-(1-propan-2-yloxycarbonylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-6-methyl-2-pyridinyl]iminomethyl]azanium?

The InChIKey is QSJFJTRUMVVZDK-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H30N8O4/c1-14(2)33-22(31)30-9-7-16(8-10-30)34-21-19(32-4)20(26-13-27-21)29-17-5-6-18(28-15(17)3)25-12-24-11-23/h5-6,11-14,16H,7-10H2,1-4H3,(H,26,27,29)(H2,23,24,25,28)/p+1.

What are the key properties of aminomethylidene-[[5-[[5-methoxy-6-(1-propan-2-yloxycarbonylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-6-methyl-2-pyridinyl]iminomethyl]azanium?

aminomethylidene-[[5-[[5-methoxy-6-(1-propan-2-yloxycarbonylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-6-methyl-2-pyridinyl]iminomethyl]azanium has a molecular weight of 471.54 g/mol, XLogP of 1.05, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for aminomethylidene-[[5-[[5-methoxy-6-(1-propan-2-yloxycarbonylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-6-methyl-2-pyridinyl]iminomethyl]azanium is sourced from PubChem (CID 143605902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).