2-[cyclohexyl(methoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile

C13H17N3O2 — CID 116782603

IUPAC2-[cyclohexyl(methoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOC(c1ncc(C#N)c(=O)[nH]1)C1CCCCC1
InChIInChI=1S/C13H17N3O2/c1-18-11(9-5-3-2-4-6-9)12-15-8-10(7-14)13(17)16-12/h8-9,11H,2-6H2,1H3,(H,15,16,17)
InChIKeyJOERWVLEFPWLGP-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.91
Rot. Bonds3

About 2-[cyclohexyl(methoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile

2-[cyclohexyl(methoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 116782603) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-[cyclohexyl(methoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[cyclohexyl(methoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID116782603
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-[cyclohexyl(methoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOC(c1ncc(C#N)c(=O)[nH]1)C1CCCCC1
InChIInChI=1S/C13H17N3O2/c1-18-11(9-5-3-2-4-6-9)12-15-8-10(7-14)13(17)16-12/h8-9,11H,2-6H2,1H3,(H,15,16,17)
InChIKeyJOERWVLEFPWLGP-UHFFFAOYSA-N
XLogP1.91
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[cyclohexyl(ethoxy)methyl]-1H-pyrimidin-6-one
CID 113559510
2-[cyclohexyl(ethoxy)methyl]-5-iodo-1H-pyrimidin-6-one
CID 113559578
2-(1-ethoxycyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 113563473
2-(1-methoxy-4-methylcyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 113563474
2-[cyclohexyl(methoxy)methyl]-5-(hydroxymethyl)-1H-pyrimidin-6-one
CID 114204934
5-(chloromethyl)-2-[cyclohexyl(ethoxy)methyl]-1H-pyrimidin-6-one
CID 114205222
5-amino-2-[cyclohexyl(ethoxy)methyl]-1H-pyrimidin-6-one
CID 114207019
2-[cyclopropyl(methoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 116734526
2-[cyclohexyl(methoxy)methyl]-1H-pyrimidin-6-one
CID 116744929
2-[cyclohexyl(ethoxy)methyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 116745113
2-[cyclohexyl(methoxy)methyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 116745123
5-bromo-2-[cyclohexyl(ethoxy)methyl]-1H-pyrimidin-6-one
CID 116745480

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl(methoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[cyclohexyl(methoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile (CID 116782603) is 2-[cyclohexyl(methoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[cyclohexyl(methoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[cyclohexyl(methoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile is COC(c1ncc(C#N)c(=O)[nH]1)C1CCCCC1.
What is the InChIKey of 2-[cyclohexyl(methoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is JOERWVLEFPWLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-18-11(9-5-3-2-4-6-9)12-15-8-10(7-14)13(17)16-12/h8-9,11H,2-6H2,1H3,(H,15,16,17).
What are the key properties of 2-[cyclohexyl(methoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
2-[cyclohexyl(methoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 247.30 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl(methoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 116782603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).