3-[4-[(5-chloropyrimidin-2-yl)-methylamino]cyclohexyl]prop-2-yn-1-ol

C14H18ClN3O — CID 22236313

IUPAC3-[4-[(5-chloropyrimidin-2-yl)-methylamino]cyclohexyl]prop-2-yn-1-ol
SMILESCN(c1ncc(Cl)cn1)C1CCC(C#CCO)CC1
InChIInChI=1S/C14H18ClN3O/c1-18(14-16-9-12(15)10-17-14)13-6-4-11(5-7-13)3-2-8-19/h9-11,13,19H,4-8H2,1H3
InChIKeyLIGVIYPAEBUQFU-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.12
Rot. Bonds2

About 3-[4-[(5-chloropyrimidin-2-yl)-methylamino]cyclohexyl]prop-2-yn-1-ol

3-[4-[(5-chloropyrimidin-2-yl)-methylamino]cyclohexyl]prop-2-yn-1-ol (PubChem CID 22236313) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 3-[4-[(5-chloropyrimidin-2-yl)-methylamino]cyclohexyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-[(5-chloropyrimidin-2-yl)-methylamino]cyclohexyl]prop-2-yn-1-ol
PubChem CID22236313
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name3-[4-[(5-chloropyrimidin-2-yl)-methylamino]cyclohexyl]prop-2-yn-1-ol
SMILESCN(c1ncc(Cl)cn1)C1CCC(C#CCO)CC1
InChIInChI=1S/C14H18ClN3O/c1-18(14-16-9-12(15)10-17-14)13-6-4-11(5-7-13)3-2-8-19/h9-11,13,19H,4-8H2,1H3
InChIKeyLIGVIYPAEBUQFU-UHFFFAOYSA-N
XLogP2.12
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-chloropyrimidin-2-yl)-methylamino]cyclohexyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-[(5-chloropyrimidin-2-yl)-methylamino]cyclohexyl]prop-2-yn-1-ol (CID 22236313) is 3-[4-[(5-chloropyrimidin-2-yl)-methylamino]cyclohexyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-[(5-chloropyrimidin-2-yl)-methylamino]cyclohexyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-[(5-chloropyrimidin-2-yl)-methylamino]cyclohexyl]prop-2-yn-1-ol is CN(c1ncc(Cl)cn1)C1CCC(C#CCO)CC1.
What is the InChIKey of 3-[4-[(5-chloropyrimidin-2-yl)-methylamino]cyclohexyl]prop-2-yn-1-ol?
The InChIKey is LIGVIYPAEBUQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-18(14-16-9-12(15)10-17-14)13-6-4-11(5-7-13)3-2-8-19/h9-11,13,19H,4-8H2,1H3.
What are the key properties of 3-[4-[(5-chloropyrimidin-2-yl)-methylamino]cyclohexyl]prop-2-yn-1-ol?
3-[4-[(5-chloropyrimidin-2-yl)-methylamino]cyclohexyl]prop-2-yn-1-ol has a molecular weight of 279.77 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-chloropyrimidin-2-yl)-methylamino]cyclohexyl]prop-2-yn-1-ol is sourced from PubChem (CID 22236313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).