[2-amino-3-(methoxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanol;[2-amino-3-(methoxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone

C30H36N6O8 — CID 158780902

About [2-amino-3-(methoxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanol;[2-amino-3-(methoxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone

[2-amino-3-(methoxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanol;[2-amino-3-(methoxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone (PubChem CID 158780902) has the molecular formula C30H36N6O8 and a molecular weight of 608.65 g/mol. Its IUPAC name is [2-amino-3-(methoxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanol;[2-amino-3-(methoxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone.

Molecular Properties

• Compound Name: [2-amino-3-(methoxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanol;[2-amino-3-(methoxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone
• PubChem CID: 158780902
• Molecular Formula: C30H36N6O8
• Molecular Weight: 608.65 g/mol
• Exact Mass: 608.26
• IUPAC Name: [2-amino-3-(methoxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanol;[2-amino-3-(methoxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone
• SMILES: COCc1cccc(C(=O)c2nc(OC)cc(OC)n2)c1N.COCc1cccc(C(O)c2nc(OC)cc(OC)n2)c1N
• InChI: InChI=1S/C15H19N3O4.C15H17N3O4/c2*1-20-8-9-5-4-6-10(13(9)16)14(19)15-17-11(21-2)7-12(18-15)22-3/h4-7,14,19H,8,16H2,1-3H3;4-7H,8,16H2,1-3H3
• InChIKey: IRBKCJOGTMWCOV-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 196.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.65
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-(methoxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanol;[2-amino-3-(methoxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone?

The IUPAC name of [2-amino-3-(methoxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanol;[2-amino-3-(methoxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone (CID 158780902) is [2-amino-3-(methoxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanol;[2-amino-3-(methoxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone.

What is the SMILES notation for [2-amino-3-(methoxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanol;[2-amino-3-(methoxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone?

The canonical SMILES for [2-amino-3-(methoxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanol;[2-amino-3-(methoxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone is COCc1cccc(C(=O)c2nc(OC)cc(OC)n2)c1N.COCc1cccc(C(O)c2nc(OC)cc(OC)n2)c1N.

What is the InChIKey of [2-amino-3-(methoxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanol;[2-amino-3-(methoxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone?

The InChIKey is IRBKCJOGTMWCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4.C15H17N3O4/c2*1-20-8-9-5-4-6-10(13(9)16)14(19)15-17-11(21-2)7-12(18-15)22-3/h4-7,14,19H,8,16H2,1-3H3;4-7H,8,16H2,1-3H3.

What are the key properties of [2-amino-3-(methoxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanol;[2-amino-3-(methoxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone?

[2-amino-3-(methoxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanol;[2-amino-3-(methoxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone has a molecular weight of 608.65 g/mol, XLogP of 2.76, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-(methoxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanol;[2-amino-3-(methoxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone is sourced from PubChem (CID 158780902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).