(5R)-4-amino-3-(2-hydroxyethyl)-5-(4-methoxyphenyl)-8,8-dimethyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-3-ium-6-one

C22H26N3O4+ — CID 7523478

About (5R)-4-amino-3-(2-hydroxyethyl)-5-(4-methoxyphenyl)-8,8-dimethyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-3-ium-6-one

(5R)-4-amino-3-(2-hydroxyethyl)-5-(4-methoxyphenyl)-8,8-dimethyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-3-ium-6-one (PubChem CID 7523478) has the molecular formula C22H26N3O4+ and a molecular weight of 396.47 g/mol. Its IUPAC name is (5R)-4-amino-3-(2-hydroxyethyl)-5-(4-methoxyphenyl)-8,8-dimethyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-3-ium-6-one.

Molecular Properties

• Compound Name: (5R)-4-amino-3-(2-hydroxyethyl)-5-(4-methoxyphenyl)-8,8-dimethyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-3-ium-6-one
• PubChem CID: 7523478
• Molecular Formula: C22H26N3O4+
• Molecular Weight: 396.47 g/mol
• Exact Mass: 396.19
• IUPAC Name: (5R)-4-amino-3-(2-hydroxyethyl)-5-(4-methoxyphenyl)-8,8-dimethyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-3-ium-6-one
• SMILES: COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3nc[n+](CCO)c(N)c32)cc1
• InChI: InChI=1S/C22H25N3O4/c1-22(2)10-15(27)18-16(11-22)29-21-19(20(23)25(8-9-26)12-24-21)17(18)13-4-6-14(28-3)7-5-13/h4-7,12,17,23,26H,8-11H2,1-3H3/p+1/t17-/m0/s1
• InChIKey: AFKLKDYFVSQQJJ-KRWDZBQOSA-O
• XLogP: 2.12
• TPSA: 98.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.47
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-4-amino-3-(2-hydroxyethyl)-5-(4-methoxyphenyl)-8,8-dimethyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-3-ium-6-one?

The IUPAC name of (5R)-4-amino-3-(2-hydroxyethyl)-5-(4-methoxyphenyl)-8,8-dimethyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-3-ium-6-one (CID 7523478) is (5R)-4-amino-3-(2-hydroxyethyl)-5-(4-methoxyphenyl)-8,8-dimethyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-3-ium-6-one.

What is the SMILES notation for (5R)-4-amino-3-(2-hydroxyethyl)-5-(4-methoxyphenyl)-8,8-dimethyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-3-ium-6-one?

The canonical SMILES for (5R)-4-amino-3-(2-hydroxyethyl)-5-(4-methoxyphenyl)-8,8-dimethyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-3-ium-6-one is COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3nc[n+](CCO)c(N)c32)cc1.

What is the InChIKey of (5R)-4-amino-3-(2-hydroxyethyl)-5-(4-methoxyphenyl)-8,8-dimethyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-3-ium-6-one?

The InChIKey is AFKLKDYFVSQQJJ-KRWDZBQOSA-O. The full InChI is InChI=1S/C22H25N3O4/c1-22(2)10-15(27)18-16(11-22)29-21-19(20(23)25(8-9-26)12-24-21)17(18)13-4-6-14(28-3)7-5-13/h4-7,12,17,23,26H,8-11H2,1-3H3/p+1/t17-/m0/s1.

What are the key properties of (5R)-4-amino-3-(2-hydroxyethyl)-5-(4-methoxyphenyl)-8,8-dimethyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-3-ium-6-one?

(5R)-4-amino-3-(2-hydroxyethyl)-5-(4-methoxyphenyl)-8,8-dimethyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-3-ium-6-one has a molecular weight of 396.47 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-4-amino-3-(2-hydroxyethyl)-5-(4-methoxyphenyl)-8,8-dimethyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-3-ium-6-one is sourced from PubChem (CID 7523478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).