1-[4-[[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]ethanone

C17H23N5O — CID 112887688

IUPAC1-[4-[[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nccc(NCCCN(C)C)n2)cc1
InChIInChI=1S/C17H23N5O/c1-13(23)14-5-7-15(8-6-14)20-17-19-11-9-16(21-17)18-10-4-12-22(2)3/h5-9,11H,4,10,12H2,1-3H3,(H2,18,19,20,21)
InChIKeyHXGATZLYBVUDAH-UHFFFAOYSA-N
MW313.41 g/mol
LogP2.79
Rot. Bonds8

About 1-[4-[[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]ethanone

1-[4-[[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]ethanone (PubChem CID 112887688) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is 1-[4-[[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]ethanone
PubChem CID112887688
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC Name1-[4-[[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nccc(NCCCN(C)C)n2)cc1
InChIInChI=1S/C17H23N5O/c1-13(23)14-5-7-15(8-6-14)20-17-19-11-9-16(21-17)18-10-4-12-22(2)3/h5-9,11H,4,10,12H2,1-3H3,(H2,18,19,20,21)
InChIKeyHXGATZLYBVUDAH-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

4-N-[3-(dimethylamino)propyl]-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 23653485
4-N-[3-(dimethylamino)propyl]-2-N-(4-ethylphenyl)pyrimidine-2,4-diamine
CID 112887656
N-[4-[[2-[3-(dimethylamino)propylamino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 112887854
4-N-[3-(dimethylamino)propyl]-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112887704
1-[4-[[4-(4-tert-butylanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112903389
1-[4-[(4-hydrazinylpyrimidin-2-yl)amino]phenyl]ethanone
CID 94672761
1-[4-[[4-[2-(2-fluorophenyl)ethylamino]pyrimidin-2-yl]amino]phenyl]ethanone
CID 112894525
4-N-[3-(dimethylamino)propyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 91504160
N-[4-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112905696
1-[4-[[4-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]ethanone
CID 112885491
4-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113193789
1-[4-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112904443

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]ethanone (CID 112887688) is 1-[4-[[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2nccc(NCCCN(C)C)n2)cc1.
What is the InChIKey of 1-[4-[[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]ethanone?
The InChIKey is HXGATZLYBVUDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-13(23)14-5-7-15(8-6-14)20-17-19-11-9-16(21-17)18-10-4-12-22(2)3/h5-9,11H,4,10,12H2,1-3H3,(H2,18,19,20,21).
What are the key properties of 1-[4-[[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]ethanone?
1-[4-[[4-[3-(dimethylamino)propylamino]pyrimidin-2-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-[4-[[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112887688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).