2-[3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclohexyl]ethanol;2-[4-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclohexyl]ethanol

C36H46Cl2N8O4 — CID 70099631

IUPAC2-[3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclohexyl]ethanol;2-[4-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclohexyl]ethanol
SMILESNc1ncc(Oc2ccc(Cl)cc2)c(NC2CCC(CCO)CC2)n1.Nc1ncc(Oc2ccc(Cl)cc2)c(NC2CCCC(CCO)C2)n1
InChIInChI=1S/2C18H23ClN4O2/c19-13-3-7-15(8-4-13)25-16-11-21-18(20)23-17(16)22-14-5-1-12(2-6-14)9-10-24;19-13-4-6-15(7-5-13)25-16-11-21-18(20)23-17(16)22-14-3-1-2-12(10-14)8-9-24/h3-4,7-8,11-12,14,24H,1-2,5-6,9-10H2,(H3,20,21,22,23);4-7,11-12,14,24H,1-3,8-10H2,(H3,20,21,22,23)
InChIKeyYTSGVUMVAJRPEZ-UHFFFAOYSA-N
MW725.72 g/mol
LogP7.72
Rot. Bonds12

About 2-[3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclohexyl]ethanol;2-[4-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclohexyl]ethanol

2-[3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclohexyl]ethanol;2-[4-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclohexyl]ethanol (PubChem CID 70099631) has the molecular formula C36H46Cl2N8O4 and a molecular weight of 725.72 g/mol. Its IUPAC name is 2-[3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclohexyl]ethanol;2-[4-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclohexyl]ethanol.

Molecular Properties

Compound Name2-[3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclohexyl]ethanol;2-[4-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclohexyl]ethanol
PubChem CID70099631
Molecular FormulaC36H46Cl2N8O4
Molecular Weight725.72 g/mol
Exact Mass724.30
IUPAC Name2-[3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclohexyl]ethanol;2-[4-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclohexyl]ethanol
SMILESNc1ncc(Oc2ccc(Cl)cc2)c(NC2CCC(CCO)CC2)n1.Nc1ncc(Oc2ccc(Cl)cc2)c(NC2CCCC(CCO)C2)n1
InChIInChI=1S/2C18H23ClN4O2/c19-13-3-7-15(8-4-13)25-16-11-21-18(20)23-17(16)22-14-5-1-12(2-6-14)9-10-24;19-13-4-6-15(7-5-13)25-16-11-21-18(20)23-17(16)22-14-3-1-2-12(10-14)8-9-24/h3-4,7-8,11-12,14,24H,1-2,5-6,9-10H2,(H3,20,21,22,23);4-7,11-12,14,24H,1-3,8-10H2,(H3,20,21,22,23)
InChIKeyYTSGVUMVAJRPEZ-UHFFFAOYSA-N
XLogP7.72
TPSA186.58 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500725.72
LogP ≤ 57.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 2-[3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclohexyl]ethanol;2-[4-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclohexyl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclohexyl]ethanol;2-[4-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclohexyl]ethanol?
The IUPAC name of 2-[3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclohexyl]ethanol;2-[4-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclohexyl]ethanol (CID 70099631) is 2-[3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclohexyl]ethanol;2-[4-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclohexyl]ethanol.
What is the SMILES notation for 2-[3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclohexyl]ethanol;2-[4-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclohexyl]ethanol?
The canonical SMILES for 2-[3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclohexyl]ethanol;2-[4-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclohexyl]ethanol is Nc1ncc(Oc2ccc(Cl)cc2)c(NC2CCC(CCO)CC2)n1.Nc1ncc(Oc2ccc(Cl)cc2)c(NC2CCCC(CCO)C2)n1.
What is the InChIKey of 2-[3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclohexyl]ethanol;2-[4-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclohexyl]ethanol?
The InChIKey is YTSGVUMVAJRPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H23ClN4O2/c19-13-3-7-15(8-4-13)25-16-11-21-18(20)23-17(16)22-14-5-1-12(2-6-14)9-10-24;19-13-4-6-15(7-5-13)25-16-11-21-18(20)23-17(16)22-14-3-1-2-12(10-14)8-9-24/h3-4,7-8,11-12,14,24H,1-2,5-6,9-10H2,(H3,20,21,22,23);4-7,11-12,14,24H,1-3,8-10H2,(H3,20,21,22,23).
What are the key properties of 2-[3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclohexyl]ethanol;2-[4-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclohexyl]ethanol?
2-[3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclohexyl]ethanol;2-[4-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclohexyl]ethanol has a molecular weight of 725.72 g/mol, XLogP of 7.72, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclohexyl]ethanol;2-[4-[[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]amino]cyclohexyl]ethanol is sourced from PubChem (CID 70099631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).