1-[3-[[6-[3-(dimethylamino)propylamino]pyrimidin-4-yl]amino]phenyl]ethanone

C17H23N5O — CID 112857842

IUPAC1-[3-[[6-[3-(dimethylamino)propylamino]pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2cc(NCCCN(C)C)ncn2)c1
InChIInChI=1S/C17H23N5O/c1-13(23)14-6-4-7-15(10-14)21-17-11-16(19-12-20-17)18-8-5-9-22(2)3/h4,6-7,10-12H,5,8-9H2,1-3H3,(H2,18,19,20,21)
InChIKeySPZHWWNYMORTMO-UHFFFAOYSA-N
MW313.41 g/mol
LogP2.79
Rot. Bonds8

About 1-[3-[[6-[3-(dimethylamino)propylamino]pyrimidin-4-yl]amino]phenyl]ethanone

1-[3-[[6-[3-(dimethylamino)propylamino]pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 112857842) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is 1-[3-[[6-[3-(dimethylamino)propylamino]pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[6-[3-(dimethylamino)propylamino]pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID112857842
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC Name1-[3-[[6-[3-(dimethylamino)propylamino]pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2cc(NCCCN(C)C)ncn2)c1
InChIInChI=1S/C17H23N5O/c1-13(23)14-6-4-7-15(10-14)21-17-11-16(19-12-20-17)18-8-5-9-22(2)3/h4,6-7,10-12H,5,8-9H2,1-3H3,(H2,18,19,20,21)
InChIKeySPZHWWNYMORTMO-UHFFFAOYSA-N
XLogP2.79
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[[6-(3-methylbutylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112864038
6-N-[3-(dimethylamino)propyl]-4-N-(3,4-dimethylphenyl)pyrimidine-4,6-diamine
CID 112857798
1-[3-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112856617
1-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865840
6-N-[3-(dimethylamino)propyl]-4-N-(3,5-dimethylphenyl)pyrimidine-4,6-diamine
CID 112857799
4-N-(3,5-dichlorophenyl)-6-N-[3-(dimethylamino)propyl]pyrimidine-4,6-diamine
CID 112857881
N-(3-acetylphenyl)-4-[3-(dimethylamino)propylamino]pyridine-2-carboxamide
CID 109208005
6-(3-acetylanilino)-N-pentylpyrimidine-4-carboxamide
CID 109354575
6-(3-bromoanilino)-N-[3-(dimethylamino)propyl]pyrimidine-4-carboxamide
CID 109344991
6-(3-acetylanilino)-N,N-dipropylpyrimidine-4-carboxamide
CID 109355386
4-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113192862
1-[3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866236

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-[3-(dimethylamino)propylamino]pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[6-[3-(dimethylamino)propylamino]pyrimidin-4-yl]amino]phenyl]ethanone (CID 112857842) is 1-[3-[[6-[3-(dimethylamino)propylamino]pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[6-[3-(dimethylamino)propylamino]pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[6-[3-(dimethylamino)propylamino]pyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2cc(NCCCN(C)C)ncn2)c1.
What is the InChIKey of 1-[3-[[6-[3-(dimethylamino)propylamino]pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is SPZHWWNYMORTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-13(23)14-6-4-7-15(10-14)21-17-11-16(19-12-20-17)18-8-5-9-22(2)3/h4,6-7,10-12H,5,8-9H2,1-3H3,(H2,18,19,20,21).
What are the key properties of 1-[3-[[6-[3-(dimethylamino)propylamino]pyrimidin-4-yl]amino]phenyl]ethanone?
1-[3-[[6-[3-(dimethylamino)propylamino]pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 313.41 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-[3-(dimethylamino)propylamino]pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112857842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).