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

C13H17N3O2 — CID 116782610

IUPAC2-(1-methoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOC1(c2ncc(C#N)c(=O)[nH]2)CCCCCC1
InChIInChI=1S/C13H17N3O2/c1-18-13(6-4-2-3-5-7-13)12-15-9-10(8-14)11(17)16-12/h9H,2-7H2,1H3,(H,15,16,17)
InChIKeyJTDIPHGPCMESBS-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.84
Rot. Bonds2

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

2-(1-methoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 116782610) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-(1-methoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(1-methoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID116782610
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-(1-methoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOC1(c2ncc(C#N)c(=O)[nH]2)CCCCCC1
InChIInChI=1S/C13H17N3O2/c1-18-13(6-4-2-3-5-7-13)12-15-9-10(8-14)11(17)16-12/h9H,2-7H2,1H3,(H,15,16,17)
InChIKeyJTDIPHGPCMESBS-UHFFFAOYSA-N
XLogP1.84
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.84
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
4-hydroxy-2-(1-methoxycycloheptyl)-5-methyl-1H-pyrimidin-6-one
CID 116745112

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(1-methoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 116782610) is 2-(1-methoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(1-methoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(1-methoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carbonitrile is COC1(c2ncc(C#N)c(=O)[nH]2)CCCCCC1.
What is the InChIKey of 2-(1-methoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is JTDIPHGPCMESBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-18-13(6-4-2-3-5-7-13)12-15-9-10(8-14)11(17)16-12/h9H,2-7H2,1H3,(H,15,16,17).
What are the key properties of 2-(1-methoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-(1-methoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 247.30 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 116782610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).