2-(4-aminophenyl)-7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C20H18ClFN4O2 — CID 135865476

About 2-(4-aminophenyl)-7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-(4-aminophenyl)-7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865476) has the molecular formula C20H18ClFN4O2 and a molecular weight of 400.84 g/mol. Its IUPAC name is 2-(4-aminophenyl)-7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-(4-aminophenyl)-7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 135865476
• Molecular Formula: C20H18ClFN4O2
• Molecular Weight: 400.84 g/mol
• Exact Mass: 400.11
• IUPAC Name: 2-(4-aminophenyl)-7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• SMILES: Nc1ccc(-c2nc3c(c(=O)[nH]2)CCN(Cc2cc(F)c(O)c(Cl)c2)C3)cc1
• InChI: InChI=1S/C20H18ClFN4O2/c21-15-7-11(8-16(22)18(15)27)9-26-6-5-14-17(10-26)24-19(25-20(14)28)12-1-3-13(23)4-2-12/h1-4,7-8,27H,5-6,9-10,23H2,(H,24,25,28)
• InChIKey: LIMHZGXBXWLQQP-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 95.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.84
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of 2-(4-aminophenyl)-7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865476) is 2-(4-aminophenyl)-7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 2-(4-aminophenyl)-7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for 2-(4-aminophenyl)-7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is Nc1ccc(-c2nc3c(c(=O)[nH]2)CCN(Cc2cc(F)c(O)c(Cl)c2)C3)cc1.

What is the InChIKey of 2-(4-aminophenyl)-7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The InChIKey is LIMHZGXBXWLQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O2/c21-15-7-11(8-16(22)18(15)27)9-26-6-5-14-17(10-26)24-19(25-20(14)28)12-1-3-13(23)4-2-12/h1-4,7-8,27H,5-6,9-10,23H2,(H,24,25,28).

What are the key properties of 2-(4-aminophenyl)-7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

2-(4-aminophenyl)-7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 400.84 g/mol, XLogP of 3.08, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-aminophenyl)-7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).