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

C14H19N3O2 — CID 116782613

IUPAC2-[cyclohexyl(ethoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCOC(c1ncc(C#N)c(=O)[nH]1)C1CCCCC1
InChIInChI=1S/C14H19N3O2/c1-2-19-12(10-6-4-3-5-7-10)13-16-9-11(8-15)14(18)17-13/h9-10,12H,2-7H2,1H3,(H,16,17,18)
InChIKeyGDTTZZFQJCTEHT-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.30
Rot. Bonds4

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

2-[cyclohexyl(ethoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 116782613) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-[cyclohexyl(ethoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[cyclohexyl(ethoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID116782613
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name2-[cyclohexyl(ethoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCOC(c1ncc(C#N)c(=O)[nH]1)C1CCCCC1
InChIInChI=1S/C14H19N3O2/c1-2-19-12(10-6-4-3-5-7-10)13-16-9-11(8-15)14(18)17-13/h9-10,12H,2-7H2,1H3,(H,16,17,18)
InChIKeyGDTTZZFQJCTEHT-UHFFFAOYSA-N
XLogP2.30
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methyloxan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 104189786
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
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(ethoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 116734524
2-(1-ethoxybutyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 116734527
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

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl(ethoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[cyclohexyl(ethoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile (CID 116782613) is 2-[cyclohexyl(ethoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[cyclohexyl(ethoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[cyclohexyl(ethoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile is CCOC(c1ncc(C#N)c(=O)[nH]1)C1CCCCC1.
What is the InChIKey of 2-[cyclohexyl(ethoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is GDTTZZFQJCTEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-2-19-12(10-6-4-3-5-7-10)13-16-9-11(8-15)14(18)17-13/h9-10,12H,2-7H2,1H3,(H,16,17,18).
What are the key properties of 2-[cyclohexyl(ethoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
2-[cyclohexyl(ethoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 261.32 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl(ethoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 116782613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).