4-[(3-aminophenyl)methyl-ethylamino]-1H-pyrimidin-6-one

C13H16N4O — CID 136979201

IUPAC4-[(3-aminophenyl)methyl-ethylamino]-1H-pyrimidin-6-one
SMILESCCN(Cc1cccc(N)c1)c1cc(=O)[nH]cn1
InChIInChI=1S/C13H16N4O/c1-2-17(12-7-13(18)16-9-15-12)8-10-4-3-5-11(14)6-10/h3-7,9H,2,8,14H2,1H3,(H,15,16,18)
InChIKeyTZEJAGBOOYDUDT-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.38
Rot. Bonds4

About 4-[(3-aminophenyl)methyl-ethylamino]-1H-pyrimidin-6-one

4-[(3-aminophenyl)methyl-ethylamino]-1H-pyrimidin-6-one (PubChem CID 136979201) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 4-[(3-aminophenyl)methyl-ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3-aminophenyl)methyl-ethylamino]-1H-pyrimidin-6-one
PubChem CID136979201
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name4-[(3-aminophenyl)methyl-ethylamino]-1H-pyrimidin-6-one
SMILESCCN(Cc1cccc(N)c1)c1cc(=O)[nH]cn1
InChIInChI=1S/C13H16N4O/c1-2-17(12-7-13(18)16-9-15-12)8-10-4-3-5-11(14)6-10/h3-7,9H,2,8,14H2,1H3,(H,15,16,18)
InChIKeyTZEJAGBOOYDUDT-UHFFFAOYSA-N
XLogP1.38
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-aminophenyl)methyl-ethylamino]-2-cyclopropyl-1H-pyrimidin-6-one
CID 136979194
4-[[2-(aminomethyl)phenyl]methyl-ethylamino]-1H-pyrimidin-6-one
CID 136972726
2-[(3-aminophenyl)methyl-ethylamino]pyridine-4-carboxamide
CID 60875501
N-[(3-aminophenyl)methyl]-N-ethyl-6-methoxypyrimidin-4-amine
CID 66320787
N-[(3-aminophenyl)methyl]-6-ethoxy-N-ethylpyridin-2-amine
CID 63591322
4-N-[(3-aminophenyl)methyl]-4-N-ethyl-2-N,2-N-dimethylpyrimidine-2,4-diamine
CID 64828920
4-[1-(3-aminophenyl)ethyl-methylamino]-1H-pyrimidin-6-one
CID 136979343
3-[[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]methyl]benzonitrile
CID 137015999
3-[(4-chloro-N-ethylanilino)methyl]aniline
CID 143248612
N-[(3-aminophenyl)methyl]-N-ethylpyrazolo[1,5-a]pyrimidin-5-amine
CID 115372842
N-[(3-aminophenyl)methyl]-N-ethyl-3,5-difluoropyridin-2-amine
CID 112676261
6-(3-aminophenyl)-N-benzyl-N-ethylpyridazin-3-amine
CID 58525230

Frequently Asked Questions

What is the IUPAC name of 4-[(3-aminophenyl)methyl-ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3-aminophenyl)methyl-ethylamino]-1H-pyrimidin-6-one (CID 136979201) is 4-[(3-aminophenyl)methyl-ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3-aminophenyl)methyl-ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3-aminophenyl)methyl-ethylamino]-1H-pyrimidin-6-one is CCN(Cc1cccc(N)c1)c1cc(=O)[nH]cn1.
What is the InChIKey of 4-[(3-aminophenyl)methyl-ethylamino]-1H-pyrimidin-6-one?
The InChIKey is TZEJAGBOOYDUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-2-17(12-7-13(18)16-9-15-12)8-10-4-3-5-11(14)6-10/h3-7,9H,2,8,14H2,1H3,(H,15,16,18).
What are the key properties of 4-[(3-aminophenyl)methyl-ethylamino]-1H-pyrimidin-6-one?
4-[(3-aminophenyl)methyl-ethylamino]-1H-pyrimidin-6-one has a molecular weight of 244.30 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-aminophenyl)methyl-ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136979201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).