2-[3-(4-aminophenyl)propyl]-1H-pyrimidin-6-one

C13H15N3O — CID 82474106

IUPAC2-[3-(4-aminophenyl)propyl]-1H-pyrimidin-6-one
SMILESNc1ccc(CCCc2nccc(=O)[nH]2)cc1
InChIInChI=1S/C13H15N3O/c14-11-6-4-10(5-7-11)2-1-3-12-15-9-8-13(17)16-12/h4-9H,1-3,14H2,(H,15,16,17)
InChIKeyXSQWRCZAUQEWJD-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.53
Rot. Bonds4

About 2-[3-(4-aminophenyl)propyl]-1H-pyrimidin-6-one

2-[3-(4-aminophenyl)propyl]-1H-pyrimidin-6-one (PubChem CID 82474106) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-[3-(4-aminophenyl)propyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-(4-aminophenyl)propyl]-1H-pyrimidin-6-one
PubChem CID82474106
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name2-[3-(4-aminophenyl)propyl]-1H-pyrimidin-6-one
SMILESNc1ccc(CCCc2nccc(=O)[nH]2)cc1
InChIInChI=1S/C13H15N3O/c14-11-6-4-10(5-7-11)2-1-3-12-15-9-8-13(17)16-12/h4-9H,1-3,14H2,(H,15,16,17)
InChIKeyXSQWRCZAUQEWJD-UHFFFAOYSA-N
XLogP1.53
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-1H-pyrimidin-6-one
CID 10511035
2-[2-(3-aminophenoxy)ethyl]-1H-pyrimidin-6-one
CID 82474779
2-[(4-fluorophenyl)methyl]-1H-pyrimidin-6-one
CID 43654591
2-amino-4-(6-oxo-1H-pyrimidin-2-yl)butanoic acid
CID 54353358
2-(2-ethoxyethyl)-1H-pyrimidin-6-one
CID 106814924
4-(3-chloropropyl)aniline
CID 11805171
4-[3-(4-aminophenoxy)propyl]aniline
CID 146744980
ethane;2-(6-oxo-1H-pyrimidin-2-yl)acetamide
CID 143594658
2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146593
4-[3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propyl]aniline
CID 96662513
4-[3-(4-propan-2-ylpyrimidin-2-yl)propyl]aniline
CID 96664622
2-(ethylsulfanylmethyl)-1H-pyrimidin-6-one
CID 65130539

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-aminophenyl)propyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[3-(4-aminophenyl)propyl]-1H-pyrimidin-6-one (CID 82474106) is 2-[3-(4-aminophenyl)propyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3-(4-aminophenyl)propyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3-(4-aminophenyl)propyl]-1H-pyrimidin-6-one is Nc1ccc(CCCc2nccc(=O)[nH]2)cc1.
What is the InChIKey of 2-[3-(4-aminophenyl)propyl]-1H-pyrimidin-6-one?
The InChIKey is XSQWRCZAUQEWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c14-11-6-4-10(5-7-11)2-1-3-12-15-9-8-13(17)16-12/h4-9H,1-3,14H2,(H,15,16,17).
What are the key properties of 2-[3-(4-aminophenyl)propyl]-1H-pyrimidin-6-one?
2-[3-(4-aminophenyl)propyl]-1H-pyrimidin-6-one has a molecular weight of 229.28 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-aminophenyl)propyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 82474106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).