2-[4-[(5-amino-2-chloropyrimidin-4-yl)amino]cyclohexyl]acetonitrile

C12H16ClN5 — CID 89239826

IUPAC2-[4-[(5-amino-2-chloropyrimidin-4-yl)amino]cyclohexyl]acetonitrile
SMILESN#CCC1CCC(Nc2nc(Cl)ncc2N)CC1
InChIInChI=1S/C12H16ClN5/c13-12-16-7-10(15)11(18-12)17-9-3-1-8(2-4-9)5-6-14/h7-9H,1-5,15H2,(H,16,17,18)
InChIKeyYQNQRUILXIKAMJ-UHFFFAOYSA-N
MW265.75 g/mol
LogP2.60
Rot. Bonds3

About 2-[4-[(5-amino-2-chloropyrimidin-4-yl)amino]cyclohexyl]acetonitrile

2-[4-[(5-amino-2-chloropyrimidin-4-yl)amino]cyclohexyl]acetonitrile (PubChem CID 89239826) has the molecular formula C12H16ClN5 and a molecular weight of 265.75 g/mol. Its IUPAC name is 2-[4-[(5-amino-2-chloropyrimidin-4-yl)amino]cyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(5-amino-2-chloropyrimidin-4-yl)amino]cyclohexyl]acetonitrile
PubChem CID89239826
Molecular FormulaC12H16ClN5
Molecular Weight265.75 g/mol
Exact Mass265.11
IUPAC Name2-[4-[(5-amino-2-chloropyrimidin-4-yl)amino]cyclohexyl]acetonitrile
SMILESN#CCC1CCC(Nc2nc(Cl)ncc2N)CC1
InChIInChI=1S/C12H16ClN5/c13-12-16-7-10(15)11(18-12)17-9-3-1-8(2-4-9)5-6-14/h7-9H,1-5,15H2,(H,16,17,18)
InChIKeyYQNQRUILXIKAMJ-UHFFFAOYSA-N
XLogP2.60
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.75
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-amino-2-chloropyrimidin-4-yl)amino]cyclohexyl]acetonitrile?
The IUPAC name of 2-[4-[(5-amino-2-chloropyrimidin-4-yl)amino]cyclohexyl]acetonitrile (CID 89239826) is 2-[4-[(5-amino-2-chloropyrimidin-4-yl)amino]cyclohexyl]acetonitrile.
What is the SMILES notation for 2-[4-[(5-amino-2-chloropyrimidin-4-yl)amino]cyclohexyl]acetonitrile?
The canonical SMILES for 2-[4-[(5-amino-2-chloropyrimidin-4-yl)amino]cyclohexyl]acetonitrile is N#CCC1CCC(Nc2nc(Cl)ncc2N)CC1.
What is the InChIKey of 2-[4-[(5-amino-2-chloropyrimidin-4-yl)amino]cyclohexyl]acetonitrile?
The InChIKey is YQNQRUILXIKAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5/c13-12-16-7-10(15)11(18-12)17-9-3-1-8(2-4-9)5-6-14/h7-9H,1-5,15H2,(H,16,17,18).
What are the key properties of 2-[4-[(5-amino-2-chloropyrimidin-4-yl)amino]cyclohexyl]acetonitrile?
2-[4-[(5-amino-2-chloropyrimidin-4-yl)amino]cyclohexyl]acetonitrile has a molecular weight of 265.75 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-amino-2-chloropyrimidin-4-yl)amino]cyclohexyl]acetonitrile is sourced from PubChem (CID 89239826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).