2-[[4-[(5-cyclobutylpyrimidin-2-yl)amino]phenyl]sulfanylamino]ethanol;N-iodo-1-methylcyclopropan-1-amine

C20H28IN5OS — CID 171087637

IUPAC2-[[4-[(5-cyclobutylpyrimidin-2-yl)amino]phenyl]sulfanylamino]ethanol;N-iodo-1-methylcyclopropan-1-amine
SMILESCC1(NI)CC1.OCCNSc1ccc(Nc2ncc(C3CCC3)cn2)cc1
InChIInChI=1S/C16H20N4OS.C4H8IN/c21-9-8-19-22-15-6-4-14(5-7-15)20-16-17-10-13(11-18-16)12-2-1-3-12;1-4(6-5)2-3-4/h4-7,10-12,19,21H,1-3,8-9H2,(H,17,18,20);6H,2-3H2,1H3
InChIKeyOKMWPIVIXSUJOU-UHFFFAOYSA-N
MW513.45 g/mol
LogP4.56
Rot. Bonds8

About 2-[[4-[(5-cyclobutylpyrimidin-2-yl)amino]phenyl]sulfanylamino]ethanol;N-iodo-1-methylcyclopropan-1-amine

2-[[4-[(5-cyclobutylpyrimidin-2-yl)amino]phenyl]sulfanylamino]ethanol;N-iodo-1-methylcyclopropan-1-amine (PubChem CID 171087637) has the molecular formula C20H28IN5OS and a molecular weight of 513.45 g/mol. Its IUPAC name is 2-[[4-[(5-cyclobutylpyrimidin-2-yl)amino]phenyl]sulfanylamino]ethanol;N-iodo-1-methylcyclopropan-1-amine.

Molecular Properties

Compound Name2-[[4-[(5-cyclobutylpyrimidin-2-yl)amino]phenyl]sulfanylamino]ethanol;N-iodo-1-methylcyclopropan-1-amine
PubChem CID171087637
Molecular FormulaC20H28IN5OS
Molecular Weight513.45 g/mol
Exact Mass513.11
IUPAC Name2-[[4-[(5-cyclobutylpyrimidin-2-yl)amino]phenyl]sulfanylamino]ethanol;N-iodo-1-methylcyclopropan-1-amine
SMILESCC1(NI)CC1.OCCNSc1ccc(Nc2ncc(C3CCC3)cn2)cc1
InChIInChI=1S/C16H20N4OS.C4H8IN/c21-9-8-19-22-15-6-4-14(5-7-15)20-16-17-10-13(11-18-16)12-2-1-3-12;1-4(6-5)2-3-4/h4-7,10-12,19,21H,1-3,8-9H2,(H,17,18,20);6H,2-3H2,1H3
InChIKeyOKMWPIVIXSUJOU-UHFFFAOYSA-N
XLogP4.56
TPSA82.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.45
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(5-cyclobutylpyrimidin-2-yl)amino]phenyl]sulfanylamino]ethanol;N-iodo-1-methylcyclopropan-1-amine?
The IUPAC name of 2-[[4-[(5-cyclobutylpyrimidin-2-yl)amino]phenyl]sulfanylamino]ethanol;N-iodo-1-methylcyclopropan-1-amine (CID 171087637) is 2-[[4-[(5-cyclobutylpyrimidin-2-yl)amino]phenyl]sulfanylamino]ethanol;N-iodo-1-methylcyclopropan-1-amine.
What is the SMILES notation for 2-[[4-[(5-cyclobutylpyrimidin-2-yl)amino]phenyl]sulfanylamino]ethanol;N-iodo-1-methylcyclopropan-1-amine?
The canonical SMILES for 2-[[4-[(5-cyclobutylpyrimidin-2-yl)amino]phenyl]sulfanylamino]ethanol;N-iodo-1-methylcyclopropan-1-amine is CC1(NI)CC1.OCCNSc1ccc(Nc2ncc(C3CCC3)cn2)cc1.
What is the InChIKey of 2-[[4-[(5-cyclobutylpyrimidin-2-yl)amino]phenyl]sulfanylamino]ethanol;N-iodo-1-methylcyclopropan-1-amine?
The InChIKey is OKMWPIVIXSUJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS.C4H8IN/c21-9-8-19-22-15-6-4-14(5-7-15)20-16-17-10-13(11-18-16)12-2-1-3-12;1-4(6-5)2-3-4/h4-7,10-12,19,21H,1-3,8-9H2,(H,17,18,20);6H,2-3H2,1H3.
What are the key properties of 2-[[4-[(5-cyclobutylpyrimidin-2-yl)amino]phenyl]sulfanylamino]ethanol;N-iodo-1-methylcyclopropan-1-amine?
2-[[4-[(5-cyclobutylpyrimidin-2-yl)amino]phenyl]sulfanylamino]ethanol;N-iodo-1-methylcyclopropan-1-amine has a molecular weight of 513.45 g/mol, XLogP of 4.56, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(5-cyclobutylpyrimidin-2-yl)amino]phenyl]sulfanylamino]ethanol;N-iodo-1-methylcyclopropan-1-amine is sourced from PubChem (CID 171087637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).