trans-(1S,3S)-3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclopentan-1-ol

C15H17ClN4O2 — CID 67011315

IUPACtrans-(1S,3S)-3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclopentan-1-ol
SMILESNc1ncc(Oc2ccc(Cl)cc2)c(N[C@H]2CC[C@H](O)C2)n1
InChIInChI=1S/C15H17ClN4O2/c16-9-1-5-12(6-2-9)22-13-8-18-15(17)20-14(13)19-10-3-4-11(21)7-10/h1-2,5-6,8,10-11,21H,3-4,7H2,(H3,17,18,19,20)/t10-,11-/m0/s1
InChIKeyVMHKCSIZCDEGEJ-QWRGUYRKSA-N
MW320.78 g/mol
LogP2.83
Rot. Bonds4

About trans-(1S,3S)-3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclopentan-1-ol

trans-(1S,3S)-3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclopentan-1-ol (PubChem CID 67011315) has the molecular formula C15H17ClN4O2 and a molecular weight of 320.78 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclopentan-1-ol
PubChem CID67011315
Molecular FormulaC15H17ClN4O2
Molecular Weight320.78 g/mol
Exact Mass320.10
IUPAC Nametrans-(1S,3S)-3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclopentan-1-ol
SMILESNc1ncc(Oc2ccc(Cl)cc2)c(N[C@H]2CC[C@H](O)C2)n1
InChIInChI=1S/C15H17ClN4O2/c16-9-1-5-12(6-2-9)22-13-8-18-15(17)20-14(13)19-10-3-4-11(21)7-10/h1-2,5-6,8,10-11,21H,3-4,7H2,(H3,17,18,19,20)/t10-,11-/m0/s1
InChIKeyVMHKCSIZCDEGEJ-QWRGUYRKSA-N
XLogP2.83
TPSA93.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclopentan-1-ol?
The IUPAC name of trans-(1S,3S)-3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclopentan-1-ol (CID 67011315) is trans-(1S,3S)-3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclopentan-1-ol.
What is the SMILES notation for trans-(1S,3S)-3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclopentan-1-ol?
The canonical SMILES for trans-(1S,3S)-3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclopentan-1-ol is Nc1ncc(Oc2ccc(Cl)cc2)c(N[C@H]2CC[C@H](O)C2)n1.
What is the InChIKey of trans-(1S,3S)-3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclopentan-1-ol?
The InChIKey is VMHKCSIZCDEGEJ-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H17ClN4O2/c16-9-1-5-12(6-2-9)22-13-8-18-15(17)20-14(13)19-10-3-4-11(21)7-10/h1-2,5-6,8,10-11,21H,3-4,7H2,(H3,17,18,19,20)/t10-,11-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclopentan-1-ol?
trans-(1S,3S)-3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclopentan-1-ol has a molecular weight of 320.78 g/mol, XLogP of 2.83, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclopentan-1-ol is sourced from PubChem (CID 67011315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).