[2-[(2R)-2-hydroxy-3-[(6-iodopyrimidine-4-carbonyl)amino]propyl]-3,4-dihydro-1H-isoquinolin-6-yl] hypoiodite

C17H18I2N4O3 — CID 163915575

IUPAC[2-[(2R)-2-hydroxy-3-[(6-iodopyrimidine-4-carbonyl)amino]propyl]-3,4-dihydro-1H-isoquinolin-6-yl] hypoiodite
SMILESO=C(NC[C@@H](O)CN1CCc2cc(OI)ccc2C1)c1cc(I)ncn1
InChIInChI=1S/C17H18I2N4O3/c18-16-6-15(21-10-22-16)17(25)20-7-13(24)9-23-4-3-11-5-14(26-19)2-1-12(11)8-23/h1-2,5-6,10,13,24H,3-4,7-9H2,(H,20,25)/t13-/m1/s1
InChIKeyQVYICNQPQUBZFE-CYBMUJFWSA-N
MW580.16 g/mol
LogP1.96
Rot. Bonds6

About [2-[(2R)-2-hydroxy-3-[(6-iodopyrimidine-4-carbonyl)amino]propyl]-3,4-dihydro-1H-isoquinolin-6-yl] hypoiodite

[2-[(2R)-2-hydroxy-3-[(6-iodopyrimidine-4-carbonyl)amino]propyl]-3,4-dihydro-1H-isoquinolin-6-yl] hypoiodite (PubChem CID 163915575) has the molecular formula C17H18I2N4O3 and a molecular weight of 580.16 g/mol. Its IUPAC name is [2-[(2R)-2-hydroxy-3-[(6-iodopyrimidine-4-carbonyl)amino]propyl]-3,4-dihydro-1H-isoquinolin-6-yl] hypoiodite.

Molecular Properties

Compound Name[2-[(2R)-2-hydroxy-3-[(6-iodopyrimidine-4-carbonyl)amino]propyl]-3,4-dihydro-1H-isoquinolin-6-yl] hypoiodite
PubChem CID163915575
Molecular FormulaC17H18I2N4O3
Molecular Weight580.16 g/mol
Exact Mass579.95
IUPAC Name[2-[(2R)-2-hydroxy-3-[(6-iodopyrimidine-4-carbonyl)amino]propyl]-3,4-dihydro-1H-isoquinolin-6-yl] hypoiodite
SMILESO=C(NC[C@@H](O)CN1CCc2cc(OI)ccc2C1)c1cc(I)ncn1
InChIInChI=1S/C17H18I2N4O3/c18-16-6-15(21-10-22-16)17(25)20-7-13(24)9-23-4-3-11-5-14(26-19)2-1-12(11)8-23/h1-2,5-6,10,13,24H,3-4,7-9H2,(H,20,25)/t13-/m1/s1
InChIKeyQVYICNQPQUBZFE-CYBMUJFWSA-N
XLogP1.96
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.16
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

potassium [6-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]pyrimidin-4-yl]azanide
CID 156884819
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(3-methoxycyclobutyl)methyl]pyrimidine-4-carboxamide
CID 147633885
6-chloro-N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide
CID 166672275
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide
CID 146843257
6-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 158007785
6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-[6-(2H-triazol-4-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide
CID 162278233
6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 146253808
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-methoxyethylamino)pyrimidine-4-carboxamide
CID 118553840
6-(cyclopentylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide
CID 161107772
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-methylsulfonylethyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide
CID 161237039
6-(cyclohexylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 139296800
6-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;methane
CID 161342900

Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-2-hydroxy-3-[(6-iodopyrimidine-4-carbonyl)amino]propyl]-3,4-dihydro-1H-isoquinolin-6-yl] hypoiodite?
The IUPAC name of [2-[(2R)-2-hydroxy-3-[(6-iodopyrimidine-4-carbonyl)amino]propyl]-3,4-dihydro-1H-isoquinolin-6-yl] hypoiodite (CID 163915575) is [2-[(2R)-2-hydroxy-3-[(6-iodopyrimidine-4-carbonyl)amino]propyl]-3,4-dihydro-1H-isoquinolin-6-yl] hypoiodite.
What is the SMILES notation for [2-[(2R)-2-hydroxy-3-[(6-iodopyrimidine-4-carbonyl)amino]propyl]-3,4-dihydro-1H-isoquinolin-6-yl] hypoiodite?
The canonical SMILES for [2-[(2R)-2-hydroxy-3-[(6-iodopyrimidine-4-carbonyl)amino]propyl]-3,4-dihydro-1H-isoquinolin-6-yl] hypoiodite is O=C(NC[C@@H](O)CN1CCc2cc(OI)ccc2C1)c1cc(I)ncn1.
What is the InChIKey of [2-[(2R)-2-hydroxy-3-[(6-iodopyrimidine-4-carbonyl)amino]propyl]-3,4-dihydro-1H-isoquinolin-6-yl] hypoiodite?
The InChIKey is QVYICNQPQUBZFE-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18I2N4O3/c18-16-6-15(21-10-22-16)17(25)20-7-13(24)9-23-4-3-11-5-14(26-19)2-1-12(11)8-23/h1-2,5-6,10,13,24H,3-4,7-9H2,(H,20,25)/t13-/m1/s1.
What are the key properties of [2-[(2R)-2-hydroxy-3-[(6-iodopyrimidine-4-carbonyl)amino]propyl]-3,4-dihydro-1H-isoquinolin-6-yl] hypoiodite?
[2-[(2R)-2-hydroxy-3-[(6-iodopyrimidine-4-carbonyl)amino]propyl]-3,4-dihydro-1H-isoquinolin-6-yl] hypoiodite has a molecular weight of 580.16 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-2-hydroxy-3-[(6-iodopyrimidine-4-carbonyl)amino]propyl]-3,4-dihydro-1H-isoquinolin-6-yl] hypoiodite is sourced from PubChem (CID 163915575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).