5-amino-4-(4-imidazol-1-ylbutylamino)-1H-pyrimidin-6-one

C11H16N6O — CID 136975184

IUPAC5-amino-4-(4-imidazol-1-ylbutylamino)-1H-pyrimidin-6-one
SMILESNc1c(NCCCCn2ccnc2)nc[nH]c1=O
InChIInChI=1S/C11H16N6O/c12-9-10(15-7-16-11(9)18)14-3-1-2-5-17-6-4-13-8-17/h4,6-8H,1-3,5,12H2,(H2,14,15,16,18)
InChIKeyZWRQHARJNUESEA-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.44
Rot. Bonds6

About 5-amino-4-(4-imidazol-1-ylbutylamino)-1H-pyrimidin-6-one

5-amino-4-(4-imidazol-1-ylbutylamino)-1H-pyrimidin-6-one (PubChem CID 136975184) has the molecular formula C11H16N6O and a molecular weight of 248.29 g/mol. Its IUPAC name is 5-amino-4-(4-imidazol-1-ylbutylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-(4-imidazol-1-ylbutylamino)-1H-pyrimidin-6-one
PubChem CID136975184
Molecular FormulaC11H16N6O
Molecular Weight248.29 g/mol
Exact Mass248.14
IUPAC Name5-amino-4-(4-imidazol-1-ylbutylamino)-1H-pyrimidin-6-one
SMILESNc1c(NCCCCn2ccnc2)nc[nH]c1=O
InChIInChI=1S/C11H16N6O/c12-9-10(15-7-16-11(9)18)14-3-1-2-5-17-6-4-13-8-17/h4,6-8H,1-3,5,12H2,(H2,14,15,16,18)
InChIKeyZWRQHARJNUESEA-UHFFFAOYSA-N
XLogP0.44
TPSA101.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.44
H-Bond Donors ≤ 53
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,6-N-bis(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine
CID 19154189
5-chloro-4-(2-imidazol-1-ylethylamino)-1H-pyrimidin-6-one
CID 136974702
6-N-hexadecyl-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine
CID 19142491
5-fluoro-4-N-(4-imidazol-1-ylbutyl)pyrimidine-2,4-diamine
CID 80819497
6-N-(3-imidazol-1-ylpropyl)-4-N-(3-methoxypropyl)pyrimidine-4,5,6-triamine
CID 19144273
6-N-(4-imidazol-1-ylbutyl)-2-N-methyl-7H-purine-2,6-diamine
CID 114784854
5-amino-4-[3-(2-aminoethoxy)propylamino]-1H-pyrimidin-6-one
CID 136730542
5-amino-2-(3-imidazol-1-ylpropylamino)pyridine-3-carboxamide
CID 61357424
4-(4-imidazol-1-ylbutylamino)-1H-pyridazin-6-one
CID 114392088
N-(4-imidazol-1-ylbutyl)-3,6-dimethylpyrazin-2-amine
CID 65416898
4-N-(3-imidazol-1-ylpropyl)-6-propan-2-yloxypyrimidine-4,5-diamine
CID 19152530
2-amino-3-(4-imidazol-1-ylbutylamino)benzoic acid
CID 115545705

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(4-imidazol-1-ylbutylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-(4-imidazol-1-ylbutylamino)-1H-pyrimidin-6-one (CID 136975184) is 5-amino-4-(4-imidazol-1-ylbutylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-(4-imidazol-1-ylbutylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-(4-imidazol-1-ylbutylamino)-1H-pyrimidin-6-one is Nc1c(NCCCCn2ccnc2)nc[nH]c1=O.
What is the InChIKey of 5-amino-4-(4-imidazol-1-ylbutylamino)-1H-pyrimidin-6-one?
The InChIKey is ZWRQHARJNUESEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O/c12-9-10(15-7-16-11(9)18)14-3-1-2-5-17-6-4-13-8-17/h4,6-8H,1-3,5,12H2,(H2,14,15,16,18).
What are the key properties of 5-amino-4-(4-imidazol-1-ylbutylamino)-1H-pyrimidin-6-one?
5-amino-4-(4-imidazol-1-ylbutylamino)-1H-pyrimidin-6-one has a molecular weight of 248.29 g/mol, XLogP of 0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(4-imidazol-1-ylbutylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136975184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).