4-amino-5-(3-imidazol-1-ylprop-1-ynyl)-1-[(2R)-thiolan-2-yl]pyrimidin-2-one

C14H15N5OS — CID 102190944

IUPAC4-amino-5-(3-imidazol-1-ylprop-1-ynyl)-1-[(2R)-thiolan-2-yl]pyrimidin-2-one
SMILESNc1nc(=O)n([C@H]2CCCS2)cc1C#CCn1ccnc1
InChIInChI=1S/C14H15N5OS/c15-13-11(3-1-6-18-7-5-16-10-18)9-19(14(20)17-13)12-4-2-8-21-12/h5,7,9-10,12H,2,4,6,8H2,(H2,15,17,20)/t12-/m1/s1
InChIKeyLNYPCWYPUAABCS-GFCCVEGCSA-N
MW301.38 g/mol
LogP1.10
Rot. Bonds2

About 4-amino-5-(3-imidazol-1-ylprop-1-ynyl)-1-[(2R)-thiolan-2-yl]pyrimidin-2-one

4-amino-5-(3-imidazol-1-ylprop-1-ynyl)-1-[(2R)-thiolan-2-yl]pyrimidin-2-one (PubChem CID 102190944) has the molecular formula C14H15N5OS and a molecular weight of 301.38 g/mol. Its IUPAC name is 4-amino-5-(3-imidazol-1-ylprop-1-ynyl)-1-[(2R)-thiolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-5-(3-imidazol-1-ylprop-1-ynyl)-1-[(2R)-thiolan-2-yl]pyrimidin-2-one
PubChem CID102190944
Molecular FormulaC14H15N5OS
Molecular Weight301.38 g/mol
Exact Mass301.10
IUPAC Name4-amino-5-(3-imidazol-1-ylprop-1-ynyl)-1-[(2R)-thiolan-2-yl]pyrimidin-2-one
SMILESNc1nc(=O)n([C@H]2CCCS2)cc1C#CCn1ccnc1
InChIInChI=1S/C14H15N5OS/c15-13-11(3-1-6-18-7-5-16-10-18)9-19(14(20)17-13)12-4-2-8-21-12/h5,7,9-10,12H,2,4,6,8H2,(H2,15,17,20)/t12-/m1/s1
InChIKeyLNYPCWYPUAABCS-GFCCVEGCSA-N
XLogP1.10
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-[3-(2-cyclohexylbenzimidazol-1-yl)prop-1-ynyl]-1-[(2R)-thiolan-2-yl]pyrimidin-2-one
CID 102190954
N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]ethenesulfonamide
CID 102449275
N-[3-[4-amino-2-oxo-1-[(2R)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]butane-1-sulfonamide
CID 102476606
N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]morpholine-4-sulfonamide
CID 102476609
4-(3-imidazol-1-ylprop-1-ynyl)aniline
CID 122242372
4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 56612070
2-cyclopropyl-4-(3-imidazol-1-ylprop-1-ynyl)pyrimidine
CID 122242298
[[(2R,3S,5R)-5-[4-amino-5-[3-(4-amino-2-oxopyrimidin-1-yl)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 132599536
5-amino-1-(thiolan-2-yl)pyrimidine-2,4-dione
CID 115114621
N-[6-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]hex-5-ynyl]-2,2,2-trifluoroacetamide
CID 56997855
[[(2S,5R)-5-(4-amino-5-octa-1,7-diynyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methylamino]phosphinothious acid;hex-5-yn-1-ol
CID 177175795
4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,5S)-4-azido-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 174033395

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(3-imidazol-1-ylprop-1-ynyl)-1-[(2R)-thiolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-5-(3-imidazol-1-ylprop-1-ynyl)-1-[(2R)-thiolan-2-yl]pyrimidin-2-one (CID 102190944) is 4-amino-5-(3-imidazol-1-ylprop-1-ynyl)-1-[(2R)-thiolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-5-(3-imidazol-1-ylprop-1-ynyl)-1-[(2R)-thiolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-5-(3-imidazol-1-ylprop-1-ynyl)-1-[(2R)-thiolan-2-yl]pyrimidin-2-one is Nc1nc(=O)n([C@H]2CCCS2)cc1C#CCn1ccnc1.
What is the InChIKey of 4-amino-5-(3-imidazol-1-ylprop-1-ynyl)-1-[(2R)-thiolan-2-yl]pyrimidin-2-one?
The InChIKey is LNYPCWYPUAABCS-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H15N5OS/c15-13-11(3-1-6-18-7-5-16-10-18)9-19(14(20)17-13)12-4-2-8-21-12/h5,7,9-10,12H,2,4,6,8H2,(H2,15,17,20)/t12-/m1/s1.
What are the key properties of 4-amino-5-(3-imidazol-1-ylprop-1-ynyl)-1-[(2R)-thiolan-2-yl]pyrimidin-2-one?
4-amino-5-(3-imidazol-1-ylprop-1-ynyl)-1-[(2R)-thiolan-2-yl]pyrimidin-2-one has a molecular weight of 301.38 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(3-imidazol-1-ylprop-1-ynyl)-1-[(2R)-thiolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 102190944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).