2-(1-ethoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carbonitrile

C14H19N3O2 — CID 116782618

IUPAC2-(1-ethoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCOC1(c2ncc(C#N)c(=O)[nH]2)CCCCCC1
InChIInChI=1S/C14H19N3O2/c1-2-19-14(7-5-3-4-6-8-14)13-16-10-11(9-15)12(18)17-13/h10H,2-8H2,1H3,(H,16,17,18)
InChIKeyUMOLLELFAZDJLL-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.23
Rot. Bonds3

About 2-(1-ethoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carbonitrile

2-(1-ethoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 116782618) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-(1-ethoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(1-ethoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID116782618
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name2-(1-ethoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCOC1(c2ncc(C#N)c(=O)[nH]2)CCCCCC1
InChIInChI=1S/C14H19N3O2/c1-2-19-14(7-5-3-4-6-8-14)13-16-10-11(9-15)12(18)17-13/h10H,2-8H2,1H3,(H,16,17,18)
InChIKeyUMOLLELFAZDJLL-UHFFFAOYSA-N
XLogP2.23
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.23
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-(1-methoxycyclopentyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 104612125
5-bromo-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one
CID 113559573
5-bromo-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one
CID 113559574
2-(1-ethoxycyclopentyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 113563472
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-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one
CID 114205215
5-(bromomethyl)-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one
CID 114205549
2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one
CID 116744915
2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one
CID 116744924
2-(1-ethoxycycloheptyl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 116745120

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(1-ethoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 116782618) is 2-(1-ethoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(1-ethoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(1-ethoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carbonitrile is CCOC1(c2ncc(C#N)c(=O)[nH]2)CCCCCC1.
What is the InChIKey of 2-(1-ethoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is UMOLLELFAZDJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-2-19-14(7-5-3-4-6-8-14)13-16-10-11(9-15)12(18)17-13/h10H,2-8H2,1H3,(H,16,17,18).
What are the key properties of 2-(1-ethoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-(1-ethoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 261.32 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 116782618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).