2-(4-aminophenyl)-N-(pyrimidin-4-ylmethyl)acetamide

C13H14N4O — CID 114110299

IUPAC2-(4-aminophenyl)-N-(pyrimidin-4-ylmethyl)acetamide
SMILESNc1ccc(CC(=O)NCc2ccncn2)cc1
InChIInChI=1S/C13H14N4O/c14-11-3-1-10(2-4-11)7-13(18)16-8-12-5-6-15-9-17-12/h1-6,9H,7-8,14H2,(H,16,18)
InChIKeyUKAXKSAROHHNLD-UHFFFAOYSA-N
MW242.28 g/mol
LogP0.92
Rot. Bonds4

About 2-(4-aminophenyl)-N-(pyrimidin-4-ylmethyl)acetamide

2-(4-aminophenyl)-N-(pyrimidin-4-ylmethyl)acetamide (PubChem CID 114110299) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-(4-aminophenyl)-N-(pyrimidin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-aminophenyl)-N-(pyrimidin-4-ylmethyl)acetamide
PubChem CID114110299
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name2-(4-aminophenyl)-N-(pyrimidin-4-ylmethyl)acetamide
SMILESNc1ccc(CC(=O)NCc2ccncn2)cc1
InChIInChI=1S/C13H14N4O/c14-11-3-1-10(2-4-11)7-13(18)16-8-12-5-6-15-9-17-12/h1-6,9H,7-8,14H2,(H,16,18)
InChIKeyUKAXKSAROHHNLD-UHFFFAOYSA-N
XLogP0.92
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-N-(pyrimidin-4-ylmethyl)acetamide?
The IUPAC name of 2-(4-aminophenyl)-N-(pyrimidin-4-ylmethyl)acetamide (CID 114110299) is 2-(4-aminophenyl)-N-(pyrimidin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-aminophenyl)-N-(pyrimidin-4-ylmethyl)acetamide?
The canonical SMILES for 2-(4-aminophenyl)-N-(pyrimidin-4-ylmethyl)acetamide is Nc1ccc(CC(=O)NCc2ccncn2)cc1.
What is the InChIKey of 2-(4-aminophenyl)-N-(pyrimidin-4-ylmethyl)acetamide?
The InChIKey is UKAXKSAROHHNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c14-11-3-1-10(2-4-11)7-13(18)16-8-12-5-6-15-9-17-12/h1-6,9H,7-8,14H2,(H,16,18).
What are the key properties of 2-(4-aminophenyl)-N-(pyrimidin-4-ylmethyl)acetamide?
2-(4-aminophenyl)-N-(pyrimidin-4-ylmethyl)acetamide has a molecular weight of 242.28 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-N-(pyrimidin-4-ylmethyl)acetamide is sourced from PubChem (CID 114110299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).