4-[1-(3-aminophenyl)ethyl-methylamino]-1H-pyrimidin-6-one

C13H16N4O — CID 136979343

IUPAC4-[1-(3-aminophenyl)ethyl-methylamino]-1H-pyrimidin-6-one
SMILESCC(c1cccc(N)c1)N(C)c1cc(=O)[nH]cn1
InChIInChI=1S/C13H16N4O/c1-9(10-4-3-5-11(14)6-10)17(2)12-7-13(18)16-8-15-12/h3-9H,14H2,1-2H3,(H,15,16,18)
InChIKeyDJPYNLWJUCYHIG-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.55
Rot. Bonds3

About 4-[1-(3-aminophenyl)ethyl-methylamino]-1H-pyrimidin-6-one

4-[1-(3-aminophenyl)ethyl-methylamino]-1H-pyrimidin-6-one (PubChem CID 136979343) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 4-[1-(3-aminophenyl)ethyl-methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(3-aminophenyl)ethyl-methylamino]-1H-pyrimidin-6-one
PubChem CID136979343
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name4-[1-(3-aminophenyl)ethyl-methylamino]-1H-pyrimidin-6-one
SMILESCC(c1cccc(N)c1)N(C)c1cc(=O)[nH]cn1
InChIInChI=1S/C13H16N4O/c1-9(10-4-3-5-11(14)6-10)17(2)12-7-13(18)16-8-15-12/h3-9H,14H2,1-2H3,(H,15,16,18)
InChIKeyDJPYNLWJUCYHIG-UHFFFAOYSA-N
XLogP1.55
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.55
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

N-[1-(3-aminophenyl)ethyl]-5-chloro-N-methylpyridin-2-amine
CID 60870394
3-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanethioamide
CID 136973209
4-[(3-aminophenyl)methyl-ethylamino]-1H-pyrimidin-6-one
CID 136979201
N-[1-(3-aminophenyl)ethyl]-N,4-dimethylpyrimidin-2-amine
CID 62958579
methyl N-[1-(3-aminophenyl)ethyl]-N-methylcarbamate
CID 43551139
N-[1-(3-aminophenyl)ethyl]-3-bromo-N-methylpyridin-4-amine
CID 113452094
4-[3-aminobutyl(methyl)amino]-1H-pyrimidin-6-one
CID 137008785
4-[1-(3-aminophenyl)ethyl-methylamino]benzonitrile
CID 60869632
4-[1-(3-aminophenyl)ethyl-methylamino]-2-chlorobenzamide
CID 62944562
N-[1-(3-aminophenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 63024056
3-[1-[cyclopentylmethyl(methyl)amino]ethyl]aniline
CID 63632090
3-[1-[methyl(2-methylbutyl)amino]ethyl]aniline
CID 61262568

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-aminophenyl)ethyl-methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(3-aminophenyl)ethyl-methylamino]-1H-pyrimidin-6-one (CID 136979343) is 4-[1-(3-aminophenyl)ethyl-methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-(3-aminophenyl)ethyl-methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(3-aminophenyl)ethyl-methylamino]-1H-pyrimidin-6-one is CC(c1cccc(N)c1)N(C)c1cc(=O)[nH]cn1.
What is the InChIKey of 4-[1-(3-aminophenyl)ethyl-methylamino]-1H-pyrimidin-6-one?
The InChIKey is DJPYNLWJUCYHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-9(10-4-3-5-11(14)6-10)17(2)12-7-13(18)16-8-15-12/h3-9H,14H2,1-2H3,(H,15,16,18).
What are the key properties of 4-[1-(3-aminophenyl)ethyl-methylamino]-1H-pyrimidin-6-one?
4-[1-(3-aminophenyl)ethyl-methylamino]-1H-pyrimidin-6-one has a molecular weight of 244.30 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-aminophenyl)ethyl-methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136979343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).