3-[(3R)-1-(6-chloro-5-cyanopyrazin-2-yl)piperidin-3-yl]-1,1-dimethylurea

C13H17ClN6O — CID 118115329

IUPAC3-[(3R)-1-(6-chloro-5-cyanopyrazin-2-yl)piperidin-3-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)N[C@@H]1CCCN(c2cnc(C#N)c(Cl)n2)C1
InChIInChI=1S/C13H17ClN6O/c1-19(2)13(21)17-9-4-3-5-20(8-9)11-7-16-10(6-15)12(14)18-11/h7,9H,3-5,8H2,1-2H3,(H,17,21)/t9-/m1/s1
InChIKeyRFEFOKGXJWYONJ-SECBINFHSA-N
MW308.77 g/mol
LogP1.24
Rot. Bonds2

About 3-[(3R)-1-(6-chloro-5-cyanopyrazin-2-yl)piperidin-3-yl]-1,1-dimethylurea

3-[(3R)-1-(6-chloro-5-cyanopyrazin-2-yl)piperidin-3-yl]-1,1-dimethylurea (PubChem CID 118115329) has the molecular formula C13H17ClN6O and a molecular weight of 308.77 g/mol. Its IUPAC name is 3-[(3R)-1-(6-chloro-5-cyanopyrazin-2-yl)piperidin-3-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(3R)-1-(6-chloro-5-cyanopyrazin-2-yl)piperidin-3-yl]-1,1-dimethylurea
PubChem CID118115329
Molecular FormulaC13H17ClN6O
Molecular Weight308.77 g/mol
Exact Mass308.12
IUPAC Name3-[(3R)-1-(6-chloro-5-cyanopyrazin-2-yl)piperidin-3-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)N[C@@H]1CCCN(c2cnc(C#N)c(Cl)n2)C1
InChIInChI=1S/C13H17ClN6O/c1-19(2)13(21)17-9-4-3-5-20(8-9)11-7-16-10(6-15)12(14)18-11/h7,9H,3-5,8H2,1-2H3,(H,17,21)/t9-/m1/s1
InChIKeyRFEFOKGXJWYONJ-SECBINFHSA-N
XLogP1.24
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R)-1-(6-chloro-5-cyanopyrazin-2-yl)piperidin-3-yl]acetamide
CID 118146345
1-[1-(6-chloro-5-cyanopyrazin-2-yl)piperidin-3-yl]-3-methylurea
CID 144857934
1-[1-(6-chloro-5-cyanopyrazin-2-yl)piperidin-3-yl]-1,3,3-trimethylurea
CID 118114934
N-[[1-(6-chloro-5-cyanopyrazin-2-yl)piperidin-3-yl]methyl]acetamide
CID 123632688
3-chloro-5-[(3R)-3-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]pyrazine-2-carbonitrile
CID 118114798
tert-butyl 4-[4-[[3-cyano-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-4-methylpiperidine-1-carboxylate
CID 118115061
3-[(3R,4R)-1-(5,6-dichloropyrazin-2-yl)-4-methylpiperidin-3-yl]-1,1-dimethylurea
CID 118136148
3-[4-(2-cyanopropan-2-yl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 118114665
tert-butyl N-[(3R)-1-(6-chloro-5-cyanopyrazin-2-yl)piperidin-3-yl]carbamate;2-[(3S)-1-(6-chloro-5-cyanopyrazin-2-yl)piperidin-3-yl]-N-methyl-N-phenylacetamide;2-[(3S)-1-[5-cyano-6-(cyclopropylamino)pyrazin-2-yl]piperidin-3-yl]-N-methyl-N-phenylacetamide;3-(cyclopropylamino)-5-[(3S)-3-[2-(N-methylanilino)-2-oxoethyl]piperidin-1-yl]pyrazine-2-carboxamide
CID 159901108
tert-butyl N-methylcarbamate;3-chloro-5-piperidin-1-ylpyrazine-2-carbonitrile;ethane
CID 144858007
tert-butyl carbamate;3-chloro-5-piperidin-1-ylpyrazine-2-carbonitrile;ethane
CID 144858058
3-[1-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]-1,1-dimethylurea
CID 154736318

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-(6-chloro-5-cyanopyrazin-2-yl)piperidin-3-yl]-1,1-dimethylurea?
The IUPAC name of 3-[(3R)-1-(6-chloro-5-cyanopyrazin-2-yl)piperidin-3-yl]-1,1-dimethylurea (CID 118115329) is 3-[(3R)-1-(6-chloro-5-cyanopyrazin-2-yl)piperidin-3-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(3R)-1-(6-chloro-5-cyanopyrazin-2-yl)piperidin-3-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[(3R)-1-(6-chloro-5-cyanopyrazin-2-yl)piperidin-3-yl]-1,1-dimethylurea is CN(C)C(=O)N[C@@H]1CCCN(c2cnc(C#N)c(Cl)n2)C1.
What is the InChIKey of 3-[(3R)-1-(6-chloro-5-cyanopyrazin-2-yl)piperidin-3-yl]-1,1-dimethylurea?
The InChIKey is RFEFOKGXJWYONJ-SECBINFHSA-N. The full InChI is InChI=1S/C13H17ClN6O/c1-19(2)13(21)17-9-4-3-5-20(8-9)11-7-16-10(6-15)12(14)18-11/h7,9H,3-5,8H2,1-2H3,(H,17,21)/t9-/m1/s1.
What are the key properties of 3-[(3R)-1-(6-chloro-5-cyanopyrazin-2-yl)piperidin-3-yl]-1,1-dimethylurea?
3-[(3R)-1-(6-chloro-5-cyanopyrazin-2-yl)piperidin-3-yl]-1,1-dimethylurea has a molecular weight of 308.77 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-(6-chloro-5-cyanopyrazin-2-yl)piperidin-3-yl]-1,1-dimethylurea is sourced from PubChem (CID 118115329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).