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

C19H18FN5O — CID 135947113

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

2-(4-aminophenyl)-6-[(3-fluoro-4-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135947113) has the molecular formula C19H18FN5O and a molecular weight of 351.38 g/mol. Its IUPAC name is 2-(4-aminophenyl)-6-[(3-fluoro-4-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-(4-aminophenyl)-6-[(3-fluoro-4-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135947113
• Molecular Formula: C19H18FN5O
• Molecular Weight: 351.38 g/mol
• Exact Mass: 351.15
• IUPAC Name: 2-(4-aminophenyl)-6-[(3-fluoro-4-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: Nc1ccc(-c2nc3c(c(=O)[nH]2)CN(Cc2ccncc2F)CC3)cc1
• InChI: InChI=1S/C19H18FN5O/c20-16-9-22-7-5-13(16)10-25-8-6-17-15(11-25)19(26)24-18(23-17)12-1-3-14(21)4-2-12/h1-5,7,9H,6,8,10-11,21H2,(H,23,24,26)
• InChIKey: IQXRMXINYGFJBM-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 87.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.38
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
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)-6-[(3-fluoro-4-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 2-(4-aminophenyl)-6-[(3-fluoro-4-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135947113) is 2-(4-aminophenyl)-6-[(3-fluoro-4-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-(4-aminophenyl)-6-[(3-fluoro-4-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Nc1ccc(-c2nc3c(c(=O)[nH]2)CN(Cc2ccncc2F)CC3)cc1.

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

The InChIKey is IQXRMXINYGFJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O/c20-16-9-22-7-5-13(16)10-25-8-6-17-15(11-25)19(26)24-18(23-17)12-1-3-14(21)4-2-12/h1-5,7,9H,6,8,10-11,21H2,(H,23,24,26).

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

2-(4-aminophenyl)-6-[(3-fluoro-4-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 351.38 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-aminophenyl)-6-[(3-fluoro-4-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135947113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).