(1R,2S,3R,5R)-2-(dimethylamino)-5-phenoxy-3-(pyrimidin-2-ylamino)cyclopentan-1-ol

C17H22N4O2 — CID 110157505

IUPAC(1R,2S,3R,5R)-2-(dimethylamino)-5-phenoxy-3-(pyrimidin-2-ylamino)cyclopentan-1-ol
SMILESCN(C)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2)C[C@H]1Nc1ncccn1
InChIInChI=1S/C17H22N4O2/c1-21(2)15-13(20-17-18-9-6-10-19-17)11-14(16(15)22)23-12-7-4-3-5-8-12/h3-10,13-16,22H,11H2,1-2H3,(H,18,19,20)/t13-,14-,15+,16+/m1/s1
InChIKeyQLRHNSYYCGNZLS-WCVJEAGWSA-N
MW314.39 g/mol
LogP1.40
Rot. Bonds5

About (1R,2S,3R,5R)-2-(dimethylamino)-5-phenoxy-3-(pyrimidin-2-ylamino)cyclopentan-1-ol

(1R,2S,3R,5R)-2-(dimethylamino)-5-phenoxy-3-(pyrimidin-2-ylamino)cyclopentan-1-ol (PubChem CID 110157505) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is (1R,2S,3R,5R)-2-(dimethylamino)-5-phenoxy-3-(pyrimidin-2-ylamino)cyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-2-(dimethylamino)-5-phenoxy-3-(pyrimidin-2-ylamino)cyclopentan-1-ol
PubChem CID110157505
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name(1R,2S,3R,5R)-2-(dimethylamino)-5-phenoxy-3-(pyrimidin-2-ylamino)cyclopentan-1-ol
SMILESCN(C)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2)C[C@H]1Nc1ncccn1
InChIInChI=1S/C17H22N4O2/c1-21(2)15-13(20-17-18-9-6-10-19-17)11-14(16(15)22)23-12-7-4-3-5-8-12/h3-10,13-16,22H,11H2,1-2H3,(H,18,19,20)/t13-,14-,15+,16+/m1/s1
InChIKeyQLRHNSYYCGNZLS-WCVJEAGWSA-N
XLogP1.40
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-2-(dimethylamino)-5-phenoxy-3-(pyrimidin-2-ylamino)cyclopentan-1-ol?
The IUPAC name of (1R,2S,3R,5R)-2-(dimethylamino)-5-phenoxy-3-(pyrimidin-2-ylamino)cyclopentan-1-ol (CID 110157505) is (1R,2S,3R,5R)-2-(dimethylamino)-5-phenoxy-3-(pyrimidin-2-ylamino)cyclopentan-1-ol.
What is the SMILES notation for (1R,2S,3R,5R)-2-(dimethylamino)-5-phenoxy-3-(pyrimidin-2-ylamino)cyclopentan-1-ol?
The canonical SMILES for (1R,2S,3R,5R)-2-(dimethylamino)-5-phenoxy-3-(pyrimidin-2-ylamino)cyclopentan-1-ol is CN(C)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2)C[C@H]1Nc1ncccn1.
What is the InChIKey of (1R,2S,3R,5R)-2-(dimethylamino)-5-phenoxy-3-(pyrimidin-2-ylamino)cyclopentan-1-ol?
The InChIKey is QLRHNSYYCGNZLS-WCVJEAGWSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-21(2)15-13(20-17-18-9-6-10-19-17)11-14(16(15)22)23-12-7-4-3-5-8-12/h3-10,13-16,22H,11H2,1-2H3,(H,18,19,20)/t13-,14-,15+,16+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-2-(dimethylamino)-5-phenoxy-3-(pyrimidin-2-ylamino)cyclopentan-1-ol?
(1R,2S,3R,5R)-2-(dimethylamino)-5-phenoxy-3-(pyrimidin-2-ylamino)cyclopentan-1-ol has a molecular weight of 314.39 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-2-(dimethylamino)-5-phenoxy-3-(pyrimidin-2-ylamino)cyclopentan-1-ol is sourced from PubChem (CID 110157505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).