(1R,2S,5R)-3-ethyl-5-[(5-iodo-2,6-dimethylpyrimidin-4-yl)amino]-2-methylcyclopentan-1-ol

C14H22IN3O — CID 58570527

IUPAC(1R,2S,5R)-3-ethyl-5-[(5-iodo-2,6-dimethylpyrimidin-4-yl)amino]-2-methylcyclopentan-1-ol
SMILESCCC1C[C@@H](Nc2nc(C)nc(C)c2I)[C@H](O)[C@H]1C
InChIInChI=1S/C14H22IN3O/c1-5-10-6-11(13(19)7(10)2)18-14-12(15)8(3)16-9(4)17-14/h7,10-11,13,19H,5-6H2,1-4H3,(H,16,17,18)/t7-,10?,11+,13+/m0/s1
InChIKeyKXGGGVGDQNBYNM-IZUCMZHVSA-N
MW375.25 g/mol
LogP2.91
Rot. Bonds3

About (1R,2S,5R)-3-ethyl-5-[(5-iodo-2,6-dimethylpyrimidin-4-yl)amino]-2-methylcyclopentan-1-ol

(1R,2S,5R)-3-ethyl-5-[(5-iodo-2,6-dimethylpyrimidin-4-yl)amino]-2-methylcyclopentan-1-ol (PubChem CID 58570527) has the molecular formula C14H22IN3O and a molecular weight of 375.25 g/mol. Its IUPAC name is (1R,2S,5R)-3-ethyl-5-[(5-iodo-2,6-dimethylpyrimidin-4-yl)amino]-2-methylcyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2S,5R)-3-ethyl-5-[(5-iodo-2,6-dimethylpyrimidin-4-yl)amino]-2-methylcyclopentan-1-ol
PubChem CID58570527
Molecular FormulaC14H22IN3O
Molecular Weight375.25 g/mol
Exact Mass375.08
IUPAC Name(1R,2S,5R)-3-ethyl-5-[(5-iodo-2,6-dimethylpyrimidin-4-yl)amino]-2-methylcyclopentan-1-ol
SMILESCCC1C[C@@H](Nc2nc(C)nc(C)c2I)[C@H](O)[C@H]1C
InChIInChI=1S/C14H22IN3O/c1-5-10-6-11(13(19)7(10)2)18-14-12(15)8(3)16-9(4)17-14/h7,10-11,13,19H,5-6H2,1-4H3,(H,16,17,18)/t7-,10?,11+,13+/m0/s1
InChIKeyKXGGGVGDQNBYNM-IZUCMZHVSA-N
XLogP2.91
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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,2S,5R)-3-ethyl-5-[(5-iodo-2,6-dimethylpyrimidin-4-yl)amino]-2-methylcyclopentan-1-ol?
The IUPAC name of (1R,2S,5R)-3-ethyl-5-[(5-iodo-2,6-dimethylpyrimidin-4-yl)amino]-2-methylcyclopentan-1-ol (CID 58570527) is (1R,2S,5R)-3-ethyl-5-[(5-iodo-2,6-dimethylpyrimidin-4-yl)amino]-2-methylcyclopentan-1-ol.
What is the SMILES notation for (1R,2S,5R)-3-ethyl-5-[(5-iodo-2,6-dimethylpyrimidin-4-yl)amino]-2-methylcyclopentan-1-ol?
The canonical SMILES for (1R,2S,5R)-3-ethyl-5-[(5-iodo-2,6-dimethylpyrimidin-4-yl)amino]-2-methylcyclopentan-1-ol is CCC1C[C@@H](Nc2nc(C)nc(C)c2I)[C@H](O)[C@H]1C.
What is the InChIKey of (1R,2S,5R)-3-ethyl-5-[(5-iodo-2,6-dimethylpyrimidin-4-yl)amino]-2-methylcyclopentan-1-ol?
The InChIKey is KXGGGVGDQNBYNM-IZUCMZHVSA-N. The full InChI is InChI=1S/C14H22IN3O/c1-5-10-6-11(13(19)7(10)2)18-14-12(15)8(3)16-9(4)17-14/h7,10-11,13,19H,5-6H2,1-4H3,(H,16,17,18)/t7-,10?,11+,13+/m0/s1.
What are the key properties of (1R,2S,5R)-3-ethyl-5-[(5-iodo-2,6-dimethylpyrimidin-4-yl)amino]-2-methylcyclopentan-1-ol?
(1R,2S,5R)-3-ethyl-5-[(5-iodo-2,6-dimethylpyrimidin-4-yl)amino]-2-methylcyclopentan-1-ol has a molecular weight of 375.25 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-3-ethyl-5-[(5-iodo-2,6-dimethylpyrimidin-4-yl)amino]-2-methylcyclopentan-1-ol is sourced from PubChem (CID 58570527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).