1-[[2-amino-5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol

C16H18ClFN4O2 — CID 22380383

IUPAC1-[[2-amino-5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESNc1ncc(Oc2ccc(Cl)cc2F)c(NC2(O)CCCCC2)n1
InChIInChI=1S/C16H18ClFN4O2/c17-10-4-5-12(11(18)8-10)24-13-9-20-15(19)21-14(13)22-16(23)6-2-1-3-7-16/h4-5,8-9,23H,1-3,6-7H2,(H3,19,20,21,22)
InChIKeyGGJPMCHJMPBOGR-UHFFFAOYSA-N
MW352.80 g/mol
LogP3.71
Rot. Bonds4

About 1-[[2-amino-5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol

1-[[2-amino-5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 22380383) has the molecular formula C16H18ClFN4O2 and a molecular weight of 352.80 g/mol. Its IUPAC name is 1-[[2-amino-5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[[2-amino-5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID22380383
Molecular FormulaC16H18ClFN4O2
Molecular Weight352.80 g/mol
Exact Mass352.11
IUPAC Name1-[[2-amino-5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESNc1ncc(Oc2ccc(Cl)cc2F)c(NC2(O)CCCCC2)n1
InChIInChI=1S/C16H18ClFN4O2/c17-10-4-5-12(11(18)8-10)24-13-9-20-15(19)21-14(13)22-16(23)6-2-1-3-7-16/h4-5,8-9,23H,1-3,6-7H2,(H3,19,20,21,22)
InChIKeyGGJPMCHJMPBOGR-UHFFFAOYSA-N
XLogP3.71
TPSA93.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-amino-5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 1-[[2-amino-5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 22380383) is 1-[[2-amino-5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 1-[[2-amino-5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 1-[[2-amino-5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol is Nc1ncc(Oc2ccc(Cl)cc2F)c(NC2(O)CCCCC2)n1.
What is the InChIKey of 1-[[2-amino-5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is GGJPMCHJMPBOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN4O2/c17-10-4-5-12(11(18)8-10)24-13-9-20-15(19)21-14(13)22-16(23)6-2-1-3-7-16/h4-5,8-9,23H,1-3,6-7H2,(H3,19,20,21,22).
What are the key properties of 1-[[2-amino-5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol?
1-[[2-amino-5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 352.80 g/mol, XLogP of 3.71, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-amino-5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 22380383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).