1-[2-(3-imidazol-1-ylpropylamino)-4-methylpyrimidin-5-yl]ethanone

C13H17N5O — CID 72892657

IUPAC1-[2-(3-imidazol-1-ylpropylamino)-4-methylpyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(NCCCn2ccnc2)nc1C
InChIInChI=1S/C13H17N5O/c1-10-12(11(2)19)8-16-13(17-10)15-4-3-6-18-7-5-14-9-18/h5,7-9H,3-4,6H2,1-2H3,(H,15,16,17)
InChIKeyQMDFYBDDRVOMRF-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.69
Rot. Bonds6

About 1-[2-(3-imidazol-1-ylpropylamino)-4-methylpyrimidin-5-yl]ethanone

1-[2-(3-imidazol-1-ylpropylamino)-4-methylpyrimidin-5-yl]ethanone (PubChem CID 72892657) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-[2-(3-imidazol-1-ylpropylamino)-4-methylpyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(3-imidazol-1-ylpropylamino)-4-methylpyrimidin-5-yl]ethanone
PubChem CID72892657
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name1-[2-(3-imidazol-1-ylpropylamino)-4-methylpyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(NCCCn2ccnc2)nc1C
InChIInChI=1S/C13H17N5O/c1-10-12(11(2)19)8-16-13(17-10)15-4-3-6-18-7-5-14-9-18/h5,7-9H,3-4,6H2,1-2H3,(H,15,16,17)
InChIKeyQMDFYBDDRVOMRF-UHFFFAOYSA-N
XLogP1.69
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-imidazol-1-ylpropyl)-4-methylpyrimidin-2-amine
CID 62960707
4-N-(3-imidazol-1-ylpropyl)-5-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80753852
2-(3-imidazol-1-ylpropylamino)pyrimidine-4-carboxylic acid
CID 107553286
5-fluoro-2-N-(3-imidazol-1-ylpropyl)-4-N,4-N-dimethylpyrimidine-2,4-diamine
CID 135106368
6-bromo-N-(3-imidazol-1-ylpropyl)quinazolin-2-amine
CID 172881986
N-(3-imidazol-1-ylpropyl)-4-methyl-2-phenylpyrimidine-5-carboxamide
CID 74232139
N-(4-imidazol-1-ylbutyl)-3,6-dimethylpyrazin-2-amine
CID 65416898
5-chloro-4-N-(3-imidazol-1-ylpropyl)-2-N-methylpyrimidine-2,4-diamine
CID 80753932
2-hydrazinyl-N-(4-imidazol-1-ylbutyl)-5-methylpyrimidin-4-amine
CID 80903292
N-(4-imidazol-1-ylbutyl)-4-methoxypyrimidin-2-amine
CID 112551949
N-(3-imidazol-1-ylpropyl)-5-methyl-1,6-naphthyridin-2-amine
CID 154338498
4,6-dichloro-N-(4-imidazol-1-ylbutyl)-1,3,5-triazin-2-amine
CID 55124703

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-imidazol-1-ylpropylamino)-4-methylpyrimidin-5-yl]ethanone?
The IUPAC name of 1-[2-(3-imidazol-1-ylpropylamino)-4-methylpyrimidin-5-yl]ethanone (CID 72892657) is 1-[2-(3-imidazol-1-ylpropylamino)-4-methylpyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[2-(3-imidazol-1-ylpropylamino)-4-methylpyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[2-(3-imidazol-1-ylpropylamino)-4-methylpyrimidin-5-yl]ethanone is CC(=O)c1cnc(NCCCn2ccnc2)nc1C.
What is the InChIKey of 1-[2-(3-imidazol-1-ylpropylamino)-4-methylpyrimidin-5-yl]ethanone?
The InChIKey is QMDFYBDDRVOMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-10-12(11(2)19)8-16-13(17-10)15-4-3-6-18-7-5-14-9-18/h5,7-9H,3-4,6H2,1-2H3,(H,15,16,17).
What are the key properties of 1-[2-(3-imidazol-1-ylpropylamino)-4-methylpyrimidin-5-yl]ethanone?
1-[2-(3-imidazol-1-ylpropylamino)-4-methylpyrimidin-5-yl]ethanone has a molecular weight of 259.31 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-imidazol-1-ylpropylamino)-4-methylpyrimidin-5-yl]ethanone is sourced from PubChem (CID 72892657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).