methyl 2-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]cyclohexyl]acetate

C14H20ClN3O2 — CID 162360082

IUPACmethyl 2-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]cyclohexyl]acetate
SMILESCOC(=O)CC1(Nc2nc(Cl)ncc2C)CCCCC1
InChIInChI=1S/C14H20ClN3O2/c1-10-9-16-13(15)17-12(10)18-14(8-11(19)20-2)6-4-3-5-7-14/h9H,3-8H2,1-2H3,(H,16,17,18)
InChIKeyHCNFAUBYDVPNNA-UHFFFAOYSA-N
MW297.79 g/mol
LogP3.12
Rot. Bonds4

About methyl 2-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]cyclohexyl]acetate

methyl 2-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]cyclohexyl]acetate (PubChem CID 162360082) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is methyl 2-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]cyclohexyl]acetate
PubChem CID162360082
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Namemethyl 2-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]cyclohexyl]acetate
SMILESCOC(=O)CC1(Nc2nc(Cl)ncc2C)CCCCC1
InChIInChI=1S/C14H20ClN3O2/c1-10-9-16-13(15)17-12(10)18-14(8-11(19)20-2)6-4-3-5-7-14/h9H,3-8H2,1-2H3,(H,16,17,18)
InChIKeyHCNFAUBYDVPNNA-UHFFFAOYSA-N
XLogP3.12
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]cyclohexyl]acetate?
The IUPAC name of methyl 2-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]cyclohexyl]acetate (CID 162360082) is methyl 2-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]cyclohexyl]acetate is COC(=O)CC1(Nc2nc(Cl)ncc2C)CCCCC1.
What is the InChIKey of methyl 2-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]cyclohexyl]acetate?
The InChIKey is HCNFAUBYDVPNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-10-9-16-13(15)17-12(10)18-14(8-11(19)20-2)6-4-3-5-7-14/h9H,3-8H2,1-2H3,(H,16,17,18).
What are the key properties of methyl 2-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]cyclohexyl]acetate?
methyl 2-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]cyclohexyl]acetate has a molecular weight of 297.79 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]cyclohexyl]acetate is sourced from PubChem (CID 162360082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).