2-(1-methoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile

C14H19N3O2 — CID 116782612

IUPAC2-(1-methoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOC1(c2ncc(C#N)c(=O)[nH]2)CCC(C)(C)CC1
InChIInChI=1S/C14H19N3O2/c1-13(2)4-6-14(19-3,7-5-13)12-16-9-10(8-15)11(18)17-12/h9H,4-7H2,1-3H3,(H,16,17,18)
InChIKeyUIYPEFSKCSCSBQ-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.08
Rot. Bonds2

About 2-(1-methoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile

2-(1-methoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 116782612) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-(1-methoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(1-methoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID116782612
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name2-(1-methoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOC1(c2ncc(C#N)c(=O)[nH]2)CCC(C)(C)CC1
InChIInChI=1S/C14H19N3O2/c1-13(2)4-6-14(19-3,7-5-13)12-16-9-10(8-15)11(18)17-12/h9H,4-7H2,1-3H3,(H,16,17,18)
InChIKeyUIYPEFSKCSCSBQ-UHFFFAOYSA-N
XLogP2.08
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.08
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
2-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
CID 113559511
5-bromo-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
CID 113559577
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-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
CID 114205226
2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
CID 116744932
4-hydroxy-2-(1-methoxy-4,4-dimethylcyclohexyl)-5-methyl-1H-pyrimidin-6-one
CID 116745126
5-bromo-2-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
CID 116745494
5-iodo-2-(1-methoxy-4-methylcyclohexyl)-1H-pyrimidin-6-one
CID 116745507
2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-iodo-1H-pyrimidin-6-one
CID 116745510

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(1-methoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 116782612) is 2-(1-methoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(1-methoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(1-methoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile is COC1(c2ncc(C#N)c(=O)[nH]2)CCC(C)(C)CC1.
What is the InChIKey of 2-(1-methoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is UIYPEFSKCSCSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-13(2)4-6-14(19-3,7-5-13)12-16-9-10(8-15)11(18)17-12/h9H,4-7H2,1-3H3,(H,16,17,18).
What are the key properties of 2-(1-methoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-(1-methoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 261.32 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 116782612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).