[(1R,3S)-3-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentyl]methanol

C12H18IN3OS — CID 70644065

IUPAC[(1R,3S)-3-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentyl]methanol
SMILESCSc1nc(C)c(I)c(N[C@H]2CC[C@@H](CO)C2)n1
InChIInChI=1S/C12H18IN3OS/c1-7-10(13)11(16-12(14-7)18-2)15-9-4-3-8(5-9)6-17/h8-9,17H,3-6H2,1-2H3,(H,14,15,16)/t8-,9+/m1/s1
InChIKeyCNWHZZYLMDLSOD-BDAKNGLRSA-N
MW379.27 g/mol
LogP2.68
Rot. Bonds4

About [(1R,3S)-3-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentyl]methanol

[(1R,3S)-3-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentyl]methanol (PubChem CID 70644065) has the molecular formula C12H18IN3OS and a molecular weight of 379.27 g/mol. Its IUPAC name is [(1R,3S)-3-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentyl]methanol.

Molecular Properties

Compound Name[(1R,3S)-3-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentyl]methanol
PubChem CID70644065
Molecular FormulaC12H18IN3OS
Molecular Weight379.27 g/mol
Exact Mass379.02
IUPAC Name[(1R,3S)-3-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentyl]methanol
SMILESCSc1nc(C)c(I)c(N[C@H]2CC[C@@H](CO)C2)n1
InChIInChI=1S/C12H18IN3OS/c1-7-10(13)11(16-12(14-7)18-2)15-9-4-3-8(5-9)6-17/h8-9,17H,3-6H2,1-2H3,(H,14,15,16)/t8-,9+/m1/s1
InChIKeyCNWHZZYLMDLSOD-BDAKNGLRSA-N
XLogP2.68
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.27
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentyl]methanol?
The IUPAC name of [(1R,3S)-3-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentyl]methanol (CID 70644065) is [(1R,3S)-3-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentyl]methanol.
What is the SMILES notation for [(1R,3S)-3-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentyl]methanol?
The canonical SMILES for [(1R,3S)-3-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentyl]methanol is CSc1nc(C)c(I)c(N[C@H]2CC[C@@H](CO)C2)n1.
What is the InChIKey of [(1R,3S)-3-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentyl]methanol?
The InChIKey is CNWHZZYLMDLSOD-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H18IN3OS/c1-7-10(13)11(16-12(14-7)18-2)15-9-4-3-8(5-9)6-17/h8-9,17H,3-6H2,1-2H3,(H,14,15,16)/t8-,9+/m1/s1.
What are the key properties of [(1R,3S)-3-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentyl]methanol?
[(1R,3S)-3-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentyl]methanol has a molecular weight of 379.27 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentyl]methanol is sourced from PubChem (CID 70644065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).