2-[[5-[(2-amino-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-yl]methyl]isoindole-1,3-dione

C21H19N5O4 — CID 135943785

About 2-[[5-[(2-amino-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-yl]methyl]isoindole-1,3-dione

2-[[5-[(2-amino-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-yl]methyl]isoindole-1,3-dione (PubChem CID 135943785) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is 2-[[5-[(2-amino-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[5-[(2-amino-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-yl]methyl]isoindole-1,3-dione
• PubChem CID: 135943785
• Molecular Formula: C21H19N5O4
• Molecular Weight: 405.41 g/mol
• Exact Mass: 405.14
• IUPAC Name: 2-[[5-[(2-amino-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-yl]methyl]isoindole-1,3-dione
• SMILES: Nc1nc2c(c(=O)[nH]1)CN(Cc1ccc(CN3C(=O)c4ccccc4C3=O)o1)CC2
• InChI: InChI=1S/C21H19N5O4/c22-21-23-17-7-8-25(11-16(17)18(27)24-21)9-12-5-6-13(30-12)10-26-19(28)14-3-1-2-4-15(14)20(26)29/h1-6H,7-11H2,(H3,22,23,24,27)
• InChIKey: ZXSVMLDWNBGKER-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 125.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.41
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-amino-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-yl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[5-[(2-amino-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-yl]methyl]isoindole-1,3-dione (CID 135943785) is 2-[[5-[(2-amino-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-yl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[[5-[(2-amino-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-yl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-[[5-[(2-amino-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-yl]methyl]isoindole-1,3-dione is Nc1nc2c(c(=O)[nH]1)CN(Cc1ccc(CN3C(=O)c4ccccc4C3=O)o1)CC2.

What is the InChIKey of 2-[[5-[(2-amino-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-yl]methyl]isoindole-1,3-dione?

The InChIKey is ZXSVMLDWNBGKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4/c22-21-23-17-7-8-25(11-16(17)18(27)24-21)9-12-5-6-13(30-12)10-26-19(28)14-3-1-2-4-15(14)20(26)29/h1-6H,7-11H2,(H3,22,23,24,27).

What are the key properties of 2-[[5-[(2-amino-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-yl]methyl]isoindole-1,3-dione?

2-[[5-[(2-amino-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 405.41 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(2-amino-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 135943785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).