4-[di(pyrimidin-2-yl)amino]cyclohexan-1-one

C14H15N5O — CID 138676694

IUPAC4-[di(pyrimidin-2-yl)amino]cyclohexan-1-one
SMILESO=C1CCC(N(c2ncccn2)c2ncccn2)CC1
InChIInChI=1S/C14H15N5O/c20-12-5-3-11(4-6-12)19(13-15-7-1-8-16-13)14-17-9-2-10-18-14/h1-2,7-11H,3-6H2
InChIKeyLWEFQBNGDAIFII-UHFFFAOYSA-N
MW269.31 g/mol
LogP1.92
Rot. Bonds3

About 4-[di(pyrimidin-2-yl)amino]cyclohexan-1-one

4-[di(pyrimidin-2-yl)amino]cyclohexan-1-one (PubChem CID 138676694) has the molecular formula C14H15N5O and a molecular weight of 269.31 g/mol. Its IUPAC name is 4-[di(pyrimidin-2-yl)amino]cyclohexan-1-one.

Molecular Properties

Compound Name4-[di(pyrimidin-2-yl)amino]cyclohexan-1-one
PubChem CID138676694
Molecular FormulaC14H15N5O
Molecular Weight269.31 g/mol
Exact Mass269.13
IUPAC Name4-[di(pyrimidin-2-yl)amino]cyclohexan-1-one
SMILESO=C1CCC(N(c2ncccn2)c2ncccn2)CC1
InChIInChI=1S/C14H15N5O/c20-12-5-3-11(4-6-12)19(13-15-7-1-8-16-13)14-17-9-2-10-18-14/h1-2,7-11H,3-6H2
InChIKeyLWEFQBNGDAIFII-UHFFFAOYSA-N
XLogP1.92
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[di(pyrimidin-2-yl)amino]cyclohexan-1-one?
The IUPAC name of 4-[di(pyrimidin-2-yl)amino]cyclohexan-1-one (CID 138676694) is 4-[di(pyrimidin-2-yl)amino]cyclohexan-1-one.
What is the SMILES notation for 4-[di(pyrimidin-2-yl)amino]cyclohexan-1-one?
The canonical SMILES for 4-[di(pyrimidin-2-yl)amino]cyclohexan-1-one is O=C1CCC(N(c2ncccn2)c2ncccn2)CC1.
What is the InChIKey of 4-[di(pyrimidin-2-yl)amino]cyclohexan-1-one?
The InChIKey is LWEFQBNGDAIFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O/c20-12-5-3-11(4-6-12)19(13-15-7-1-8-16-13)14-17-9-2-10-18-14/h1-2,7-11H,3-6H2.
What are the key properties of 4-[di(pyrimidin-2-yl)amino]cyclohexan-1-one?
4-[di(pyrimidin-2-yl)amino]cyclohexan-1-one has a molecular weight of 269.31 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[di(pyrimidin-2-yl)amino]cyclohexan-1-one is sourced from PubChem (CID 138676694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).