3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one

C10H11ClFN3O — CID 87339045

IUPAC3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one
SMILESO=C1CCCC(Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C10H11ClFN3O/c11-10-13-5-8(12)9(15-10)14-6-2-1-3-7(16)4-6/h5-6H,1-4H2,(H,13,14,15)
InChIKeyLJRLRNXRNRPCJZ-UHFFFAOYSA-N
MW243.67 g/mol
LogP2.19
Rot. Bonds2

About 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one

3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one (PubChem CID 87339045) has the molecular formula C10H11ClFN3O and a molecular weight of 243.67 g/mol. Its IUPAC name is 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one.

Molecular Properties

Compound Name3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one
PubChem CID87339045
Molecular FormulaC10H11ClFN3O
Molecular Weight243.67 g/mol
Exact Mass243.06
IUPAC Name3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one
SMILESO=C1CCCC(Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C10H11ClFN3O/c11-10-13-5-8(12)9(15-10)14-6-2-1-3-7(16)4-6/h5-6H,1-4H2,(H,13,14,15)
InChIKeyLJRLRNXRNRPCJZ-UHFFFAOYSA-N
XLogP2.19
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.67
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one?
The IUPAC name of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one (CID 87339045) is 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one.
What is the SMILES notation for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one?
The canonical SMILES for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one is O=C1CCCC(Nc2nc(Cl)ncc2F)C1.
What is the InChIKey of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one?
The InChIKey is LJRLRNXRNRPCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFN3O/c11-10-13-5-8(12)9(15-10)14-6-2-1-3-7(16)4-6/h5-6H,1-4H2,(H,13,14,15).
What are the key properties of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one?
3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one has a molecular weight of 243.67 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one is sourced from PubChem (CID 87339045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).