3-(2-amino-6-ethynylpyrimidin-4-yl)-2-methylbenzonitrile;3-[2-amino-6-[1-[[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-2-yl]methyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile;2-[6-(azidomethyl)-1-oxidopyridin-1-ium-2-yl]propan-2-ol;2-[6-(azidomethyl)-2-pyridinyl]propan-2-ol;dichloromethane;methane

C58H64Cl2N19O5+ — CID 158320215

IUPAC3-(2-amino-6-ethynylpyrimidin-4-yl)-2-methylbenzonitrile;3-[2-amino-6-[1-[[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-2-yl]methyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile;2-[6-(azidomethyl)-1-oxidopyridin-1-ium-2-yl]propan-2-ol;2-[6-(azidomethyl)-2-pyridinyl]propan-2-ol;dichloromethane;methane
SMILESC.C#Cc1cc(-c2cccc(C#N)c2C)nc(N)n1.CC(C)(O)c1cccc(CN=[N+]=[N-])[n+]1[O-].CC(C)(O)c1cccc(CN=[N+]=[N-])n1.Cc1c(C#N)cccc1-c1cc(-c2cnn(Cc3cccc(C(C)(C)O)[n+]3O)c2)nc(N)n1.ClCCl
InChIInChI=1S/C24H24N7O2.C14H10N4.C9H12N4O2.C9H12N4O.CH2Cl2.CH4/c1-15-16(11-25)6-4-8-19(15)21-10-20(28-23(26)29-21)17-12-27-30(13-17)14-18-7-5-9-22(31(18)33)24(2,3)32;1-3-11-7-13(18-14(16)17-11)12-6-4-5-10(8-15)9(12)2;1-9(2,14)8-5-3-4-7(13(8)15)6-11-12-10;1-9(2,14)8-5-3-4-7(12-8)6-11-13-10;2-1-3;/h4-10,12-13,32-33H,14H2,1-3H3,(H2,26,28,29);1,4-7H,2H3,(H2,16,17,18);3-5,14H,6H2,1-2H3;3-5,14H,6H2,1-2H3;1H2;1H4/q+1;;;;;
InChIKeyGOTGOPDYGXMFKT-UHFFFAOYSA-N
MW1178.18 g/mol
LogP9.99
Rot. Bonds12

About 3-(2-amino-6-ethynylpyrimidin-4-yl)-2-methylbenzonitrile;3-[2-amino-6-[1-[[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-2-yl]methyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile;2-[6-(azidomethyl)-1-oxidopyridin-1-ium-2-yl]propan-2-ol;2-[6-(azidomethyl)-2-pyridinyl]propan-2-ol;dichloromethane;methane

3-(2-amino-6-ethynylpyrimidin-4-yl)-2-methylbenzonitrile;3-[2-amino-6-[1-[[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-2-yl]methyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile;2-[6-(azidomethyl)-1-oxidopyridin-1-ium-2-yl]propan-2-ol;2-[6-(azidomethyl)-2-pyridinyl]propan-2-ol;dichloromethane;methane (PubChem CID 158320215) has the molecular formula C58H64Cl2N19O5+ and a molecular weight of 1178.18 g/mol. Its IUPAC name is 3-(2-amino-6-ethynylpyrimidin-4-yl)-2-methylbenzonitrile;3-[2-amino-6-[1-[[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-2-yl]methyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile;2-[6-(azidomethyl)-1-oxidopyridin-1-ium-2-yl]propan-2-ol;2-[6-(azidomethyl)-2-pyridinyl]propan-2-ol;dichloromethane;methane.

Molecular Properties

Compound Name3-(2-amino-6-ethynylpyrimidin-4-yl)-2-methylbenzonitrile;3-[2-amino-6-[1-[[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-2-yl]methyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile;2-[6-(azidomethyl)-1-oxidopyridin-1-ium-2-yl]propan-2-ol;2-[6-(azidomethyl)-2-pyridinyl]propan-2-ol;dichloromethane;methane
PubChem CID158320215
Molecular FormulaC58H64Cl2N19O5+
Molecular Weight1178.18 g/mol
Exact Mass1176.47
IUPAC Name3-(2-amino-6-ethynylpyrimidin-4-yl)-2-methylbenzonitrile;3-[2-amino-6-[1-[[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-2-yl]methyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile;2-[6-(azidomethyl)-1-oxidopyridin-1-ium-2-yl]propan-2-ol;2-[6-(azidomethyl)-2-pyridinyl]propan-2-ol;dichloromethane;methane
SMILESC.C#Cc1cc(-c2cccc(C#N)c2C)nc(N)n1.CC(C)(O)c1cccc(CN=[N+]=[N-])[n+]1[O-].CC(C)(O)c1cccc(CN=[N+]=[N-])n1.Cc1c(C#N)cccc1-c1cc(-c2cnn(Cc3cccc(C(C)(C)O)[n+]3O)c2)nc(N)n1.ClCCl
InChIInChI=1S/C24H24N7O2.C14H10N4.C9H12N4O2.C9H12N4O.CH2Cl2.CH4/c1-15-16(11-25)6-4-8-19(15)21-10-20(28-23(26)29-21)17-12-27-30(13-17)14-18-7-5-9-22(31(18)33)24(2,3)32;1-3-11-7-13(18-14(16)17-11)12-6-4-5-10(8-15)9(12)2;1-9(2,14)8-5-3-4-7(13(8)15)6-11-12-10;1-9(2,14)8-5-3-4-7(12-8)6-11-13-10;2-1-3;/h4-10,12-13,32-33H,14H2,1-3H3,(H2,26,28,29);1,4-7H,2H3,(H2,16,17,18);3-5,14H,6H2,1-2H3;3-5,14H,6H2,1-2H3;1H2;1H4/q+1;;;;;
InChIKeyGOTGOPDYGXMFKT-UHFFFAOYSA-N
XLogP9.99
TPSA391.15 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001178.18
LogP ≤ 59.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-6-ethynylpyrimidin-4-yl)-2-methylbenzonitrile;3-[2-amino-6-[1-[[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-2-yl]methyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile;2-[6-(azidomethyl)-1-oxidopyridin-1-ium-2-yl]propan-2-ol;2-[6-(azidomethyl)-2-pyridinyl]propan-2-ol;dichloromethane;methane?
The IUPAC name of 3-(2-amino-6-ethynylpyrimidin-4-yl)-2-methylbenzonitrile;3-[2-amino-6-[1-[[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-2-yl]methyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile;2-[6-(azidomethyl)-1-oxidopyridin-1-ium-2-yl]propan-2-ol;2-[6-(azidomethyl)-2-pyridinyl]propan-2-ol;dichloromethane;methane (CID 158320215) is 3-(2-amino-6-ethynylpyrimidin-4-yl)-2-methylbenzonitrile;3-[2-amino-6-[1-[[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-2-yl]methyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile;2-[6-(azidomethyl)-1-oxidopyridin-1-ium-2-yl]propan-2-ol;2-[6-(azidomethyl)-2-pyridinyl]propan-2-ol;dichloromethane;methane.
What is the SMILES notation for 3-(2-amino-6-ethynylpyrimidin-4-yl)-2-methylbenzonitrile;3-[2-amino-6-[1-[[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-2-yl]methyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile;2-[6-(azidomethyl)-1-oxidopyridin-1-ium-2-yl]propan-2-ol;2-[6-(azidomethyl)-2-pyridinyl]propan-2-ol;dichloromethane;methane?
The canonical SMILES for 3-(2-amino-6-ethynylpyrimidin-4-yl)-2-methylbenzonitrile;3-[2-amino-6-[1-[[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-2-yl]methyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile;2-[6-(azidomethyl)-1-oxidopyridin-1-ium-2-yl]propan-2-ol;2-[6-(azidomethyl)-2-pyridinyl]propan-2-ol;dichloromethane;methane is C.C#Cc1cc(-c2cccc(C#N)c2C)nc(N)n1.CC(C)(O)c1cccc(CN=[N+]=[N-])[n+]1[O-].CC(C)(O)c1cccc(CN=[N+]=[N-])n1.Cc1c(C#N)cccc1-c1cc(-c2cnn(Cc3cccc(C(C)(C)O)[n+]3O)c2)nc(N)n1.ClCCl.
What is the InChIKey of 3-(2-amino-6-ethynylpyrimidin-4-yl)-2-methylbenzonitrile;3-[2-amino-6-[1-[[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-2-yl]methyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile;2-[6-(azidomethyl)-1-oxidopyridin-1-ium-2-yl]propan-2-ol;2-[6-(azidomethyl)-2-pyridinyl]propan-2-ol;dichloromethane;methane?
The InChIKey is GOTGOPDYGXMFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N7O2.C14H10N4.C9H12N4O2.C9H12N4O.CH2Cl2.CH4/c1-15-16(11-25)6-4-8-19(15)21-10-20(28-23(26)29-21)17-12-27-30(13-17)14-18-7-5-9-22(31(18)33)24(2,3)32;1-3-11-7-13(18-14(16)17-11)12-6-4-5-10(8-15)9(12)2;1-9(2,14)8-5-3-4-7(13(8)15)6-11-12-10;1-9(2,14)8-5-3-4-7(12-8)6-11-13-10;2-1-3;/h4-10,12-13,32-33H,14H2,1-3H3,(H2,26,28,29);1,4-7H,2H3,(H2,16,17,18);3-5,14H,6H2,1-2H3;3-5,14H,6H2,1-2H3;1H2;1H4/q+1;;;;;.
What are the key properties of 3-(2-amino-6-ethynylpyrimidin-4-yl)-2-methylbenzonitrile;3-[2-amino-6-[1-[[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-2-yl]methyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile;2-[6-(azidomethyl)-1-oxidopyridin-1-ium-2-yl]propan-2-ol;2-[6-(azidomethyl)-2-pyridinyl]propan-2-ol;dichloromethane;methane?
3-(2-amino-6-ethynylpyrimidin-4-yl)-2-methylbenzonitrile;3-[2-amino-6-[1-[[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-2-yl]methyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile;2-[6-(azidomethyl)-1-oxidopyridin-1-ium-2-yl]propan-2-ol;2-[6-(azidomethyl)-2-pyridinyl]propan-2-ol;dichloromethane;methane has a molecular weight of 1178.18 g/mol, XLogP of 9.99, 12 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-6-ethynylpyrimidin-4-yl)-2-methylbenzonitrile;3-[2-amino-6-[1-[[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-2-yl]methyl]pyrazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile;2-[6-(azidomethyl)-1-oxidopyridin-1-ium-2-yl]propan-2-ol;2-[6-(azidomethyl)-2-pyridinyl]propan-2-ol;dichloromethane;methane is sourced from PubChem (CID 158320215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).