1-[4-(3-imidazol-1-ylpropylamino)-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol

C17H24N6O2 — CID 118793511

IUPAC1-[4-(3-imidazol-1-ylpropylamino)-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol
SMILESOC1CN(c2nc(NCCCn3ccnc3)cc(C3CCOC3)n2)C1
InChIInChI=1S/C17H24N6O2/c24-14-9-23(10-14)17-20-15(13-2-7-25-11-13)8-16(21-17)19-3-1-5-22-6-4-18-12-22/h4,6,8,12-14,24H,1-3,5,7,9-11H2,(H,19,20,21)
InChIKeyXOQBXFNXUUTLMU-UHFFFAOYSA-N
MW344.42 g/mol
LogP0.86
Rot. Bonds7

About 1-[4-(3-imidazol-1-ylpropylamino)-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol

1-[4-(3-imidazol-1-ylpropylamino)-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol (PubChem CID 118793511) has the molecular formula C17H24N6O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 1-[4-(3-imidazol-1-ylpropylamino)-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol.

Molecular Properties

Compound Name1-[4-(3-imidazol-1-ylpropylamino)-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol
PubChem CID118793511
Molecular FormulaC17H24N6O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC Name1-[4-(3-imidazol-1-ylpropylamino)-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol
SMILESOC1CN(c2nc(NCCCn3ccnc3)cc(C3CCOC3)n2)C1
InChIInChI=1S/C17H24N6O2/c24-14-9-23(10-14)17-20-15(13-2-7-25-11-13)8-16(21-17)19-3-1-5-22-6-4-18-12-22/h4,6,8,12-14,24H,1-3,5,7,9-11H2,(H,19,20,21)
InChIKeyXOQBXFNXUUTLMU-UHFFFAOYSA-N
XLogP0.86
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(3S)-oxolan-3-yl]-6-[3-(pyridin-3-ylamino)propylamino]pyrimidin-2-yl]azetidin-3-ol
CID 126445763
1-[4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylamino]-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol
CID 118760891
1-[4-[2-(3-chlorophenyl)ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol
CID 126436421
1-[4-[2-(3,4-dimethylphenoxy)ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol
CID 126437019
1-[4-(oxolan-3-yl)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]azetidin-3-ol
CID 119074070
1-[4-(azepan-1-yl)-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol
CID 126426815
4-N-(3-morpholin-4-ylpropyl)-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine
CID 126423060
1-[4-[methyl-[3-(1-methylimidazol-2-yl)propyl]amino]-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol
CID 119071470
2-methyl-6-(oxolan-3-yl)-N-(4-pyrrolidin-1-ylbutyl)pyrimidin-4-amine
CID 119070768
1-[4-[(4-ethylphenyl)methyl-methylamino]-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol
CID 119071695
N-(3-imidazol-1-ylpropyl)-4-morpholin-4-ylaniline
CID 63180015
N-(3-imidazol-1-ylpropyl)oxan-4-amine
CID 43608608

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-imidazol-1-ylpropylamino)-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol?
The IUPAC name of 1-[4-(3-imidazol-1-ylpropylamino)-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol (CID 118793511) is 1-[4-(3-imidazol-1-ylpropylamino)-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol.
What is the SMILES notation for 1-[4-(3-imidazol-1-ylpropylamino)-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol?
The canonical SMILES for 1-[4-(3-imidazol-1-ylpropylamino)-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol is OC1CN(c2nc(NCCCn3ccnc3)cc(C3CCOC3)n2)C1.
What is the InChIKey of 1-[4-(3-imidazol-1-ylpropylamino)-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol?
The InChIKey is XOQBXFNXUUTLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O2/c24-14-9-23(10-14)17-20-15(13-2-7-25-11-13)8-16(21-17)19-3-1-5-22-6-4-18-12-22/h4,6,8,12-14,24H,1-3,5,7,9-11H2,(H,19,20,21).
What are the key properties of 1-[4-(3-imidazol-1-ylpropylamino)-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol?
1-[4-(3-imidazol-1-ylpropylamino)-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol has a molecular weight of 344.42 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-imidazol-1-ylpropylamino)-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol is sourced from PubChem (CID 118793511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).