1-[(4-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]-1-prop-2-ynylurea

C₁₇H₁₇FN₄O — CID 51097336

About 1-[(4-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]-1-prop-2-ynylurea

1-[(4-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]-1-prop-2-ynylurea (PubChem CID 51097336) has the molecular formula C₁₇H₁₇FN₄O and a molecular weight of 312.35 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]-1-prop-2-ynylurea.

Molecular Properties

• Compound Name: 1-[(4-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]-1-prop-2-ynylurea
• PubChem CID: 51097336
• Molecular Formula: C₁₇H₁₇FN₄O
• Molecular Weight: 312.35 g/mol
• Exact Mass: 312.14
• IUPAC Name: 1-[(4-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]-1-prop-2-ynylurea
• SMILES: C#CCN(Cc1ccc(F)cc1)C(=O)NCc1ccnc(C)n1
• InChI: InChI=1S/C17H17FN4O/c1-3-10-22(12-14-4-6-15(18)7-5-14)17(23)20-11-16-8-9-19-13(2)21-16/h1,4-9H,10-12H2,2H3,(H,20,23)
• InChIKey: IMBSPBHZVHCNMF-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	312.35
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]-1-prop-2-ynylurea?

The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]-1-prop-2-ynylurea (CID 51097336) is 1-[(4-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]-1-prop-2-ynylurea.

What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]-1-prop-2-ynylurea?

The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]-1-prop-2-ynylurea is C#CCN(Cc1ccc(F)cc1)C(=O)NCc1ccnc(C)n1.

What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]-1-prop-2-ynylurea?

The InChIKey is IMBSPBHZVHCNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O/c1-3-10-22(12-14-4-6-15(18)7-5-14)17(23)20-11-16-8-9-19-13(2)21-16/h1,4-9H,10-12H2,2H3,(H,20,23).

What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]-1-prop-2-ynylurea?

1-[(4-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]-1-prop-2-ynylurea has a molecular weight of 312.35 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]-1-prop-2-ynylurea is sourced from PubChem (CID 51097336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 51097336 — identifiers, structure, computed properties (public domain)

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