[(1R,4S)-4-[(6-benzylsulfanylpyrimidin-4-yl)amino]cyclopent-2-en-1-yl]methanol

C17H19N3OS — CID 125422202

IUPAC[(1R,4S)-4-[(6-benzylsulfanylpyrimidin-4-yl)amino]cyclopent-2-en-1-yl]methanol
SMILESOC[C@H]1C=C[C@@H](Nc2cc(SCc3ccccc3)ncn2)C1
InChIInChI=1S/C17H19N3OS/c21-10-14-6-7-15(8-14)20-16-9-17(19-12-18-16)22-11-13-4-2-1-3-5-13/h1-7,9,12,14-15,21H,8,10-11H2,(H,18,19,20)/t14-,15+/m0/s1
InChIKeyZYTRVVRPDULDKP-LSDHHAIUSA-N
MW313.43 g/mol
LogP3.12
Rot. Bonds6

About [(1R,4S)-4-[(6-benzylsulfanylpyrimidin-4-yl)amino]cyclopent-2-en-1-yl]methanol

[(1R,4S)-4-[(6-benzylsulfanylpyrimidin-4-yl)amino]cyclopent-2-en-1-yl]methanol (PubChem CID 125422202) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is [(1R,4S)-4-[(6-benzylsulfanylpyrimidin-4-yl)amino]cyclopent-2-en-1-yl]methanol.

Molecular Properties

Compound Name[(1R,4S)-4-[(6-benzylsulfanylpyrimidin-4-yl)amino]cyclopent-2-en-1-yl]methanol
PubChem CID125422202
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name[(1R,4S)-4-[(6-benzylsulfanylpyrimidin-4-yl)amino]cyclopent-2-en-1-yl]methanol
SMILESOC[C@H]1C=C[C@@H](Nc2cc(SCc3ccccc3)ncn2)C1
InChIInChI=1S/C17H19N3OS/c21-10-14-6-7-15(8-14)20-16-9-17(19-12-18-16)22-11-13-4-2-1-3-5-13/h1-7,9,12,14-15,21H,8,10-11H2,(H,18,19,20)/t14-,15+/m0/s1
InChIKeyZYTRVVRPDULDKP-LSDHHAIUSA-N
XLogP3.12
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-4-[(6-benzylsulfanylpyrimidin-4-yl)amino]cyclopent-2-en-1-yl]methanol?
The IUPAC name of [(1R,4S)-4-[(6-benzylsulfanylpyrimidin-4-yl)amino]cyclopent-2-en-1-yl]methanol (CID 125422202) is [(1R,4S)-4-[(6-benzylsulfanylpyrimidin-4-yl)amino]cyclopent-2-en-1-yl]methanol.
What is the SMILES notation for [(1R,4S)-4-[(6-benzylsulfanylpyrimidin-4-yl)amino]cyclopent-2-en-1-yl]methanol?
The canonical SMILES for [(1R,4S)-4-[(6-benzylsulfanylpyrimidin-4-yl)amino]cyclopent-2-en-1-yl]methanol is OC[C@H]1C=C[C@@H](Nc2cc(SCc3ccccc3)ncn2)C1.
What is the InChIKey of [(1R,4S)-4-[(6-benzylsulfanylpyrimidin-4-yl)amino]cyclopent-2-en-1-yl]methanol?
The InChIKey is ZYTRVVRPDULDKP-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H19N3OS/c21-10-14-6-7-15(8-14)20-16-9-17(19-12-18-16)22-11-13-4-2-1-3-5-13/h1-7,9,12,14-15,21H,8,10-11H2,(H,18,19,20)/t14-,15+/m0/s1.
What are the key properties of [(1R,4S)-4-[(6-benzylsulfanylpyrimidin-4-yl)amino]cyclopent-2-en-1-yl]methanol?
[(1R,4S)-4-[(6-benzylsulfanylpyrimidin-4-yl)amino]cyclopent-2-en-1-yl]methanol has a molecular weight of 313.43 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-4-[(6-benzylsulfanylpyrimidin-4-yl)amino]cyclopent-2-en-1-yl]methanol is sourced from PubChem (CID 125422202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).