1-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-2,4-dioxopyrimidine-5-carbonitrile

C14H19N3O3 — CID 94171413

IUPAC1-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESC[C@H]1CCCC[C@@H]1OCCn1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C14H19N3O3/c1-10-4-2-3-5-12(10)20-7-6-17-9-11(8-15)13(18)16-14(17)19/h9-10,12H,2-7H2,1H3,(H,16,18,19)/t10-,12-/m0/s1
InChIKeyXTVGYFWMWIGBQH-JQWIXIFHSA-N
MW277.32 g/mol
LogP1.00
Rot. Bonds4

About 1-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-2,4-dioxopyrimidine-5-carbonitrile

1-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 94171413) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID94171413
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name1-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESC[C@H]1CCCC[C@@H]1OCCn1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C14H19N3O3/c1-10-4-2-3-5-12(10)20-7-6-17-9-11(8-15)13(18)16-14(17)19/h9-10,12H,2-7H2,1H3,(H,16,18,19)/t10-,12-/m0/s1
InChIKeyXTVGYFWMWIGBQH-JQWIXIFHSA-N
XLogP1.00
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-octyl-2,4-dioxopyrimidine-5-carbonitrile
CID 115565221
1-(3-chloropropyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 121209798
1-[2-(cyclopenten-1-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 106172155
1-(3-hydroxy-4-methoxybutyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 106248127
1-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 79874883
3-(5-cyano-2,4-dioxopyrimidin-1-yl)propanamide
CID 79874209
1-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 114143768
1-[2-(3,5-difluorophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 79875575
1-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 113225186
1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 79874869
1-(2-methoxypropyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 102701728
ethyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)butanoate
CID 113225179

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-2,4-dioxopyrimidine-5-carbonitrile (CID 94171413) is 1-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-2,4-dioxopyrimidine-5-carbonitrile is C[C@H]1CCCC[C@@H]1OCCn1cc(C#N)c(=O)[nH]c1=O.
What is the InChIKey of 1-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is XTVGYFWMWIGBQH-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-10-4-2-3-5-12(10)20-7-6-17-9-11(8-15)13(18)16-14(17)19/h9-10,12H,2-7H2,1H3,(H,16,18,19)/t10-,12-/m0/s1.
What are the key properties of 1-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-2,4-dioxopyrimidine-5-carbonitrile?
1-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 277.32 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 94171413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).