3-[[2-(chloromethyl)cyclohexyl]amino]-1-cyclopropylpyrazin-2-one

C14H20ClN3O — CID 106365711

IUPAC3-[[2-(chloromethyl)cyclohexyl]amino]-1-cyclopropylpyrazin-2-one
SMILESO=c1c(NC2CCCCC2CCl)nccn1C1CC1
InChIInChI=1S/C14H20ClN3O/c15-9-10-3-1-2-4-12(10)17-13-14(19)18(8-7-16-13)11-5-6-11/h7-8,10-12H,1-6,9H2,(H,16,17)
InChIKeyMARVNRBMNJMKEY-UHFFFAOYSA-N
MW281.79 g/mol
LogP2.79
Rot. Bonds4

About 3-[[2-(chloromethyl)cyclohexyl]amino]-1-cyclopropylpyrazin-2-one

3-[[2-(chloromethyl)cyclohexyl]amino]-1-cyclopropylpyrazin-2-one (PubChem CID 106365711) has the molecular formula C14H20ClN3O and a molecular weight of 281.79 g/mol. Its IUPAC name is 3-[[2-(chloromethyl)cyclohexyl]amino]-1-cyclopropylpyrazin-2-one.

Molecular Properties

Compound Name3-[[2-(chloromethyl)cyclohexyl]amino]-1-cyclopropylpyrazin-2-one
PubChem CID106365711
Molecular FormulaC14H20ClN3O
Molecular Weight281.79 g/mol
Exact Mass281.13
IUPAC Name3-[[2-(chloromethyl)cyclohexyl]amino]-1-cyclopropylpyrazin-2-one
SMILESO=c1c(NC2CCCCC2CCl)nccn1C1CC1
InChIInChI=1S/C14H20ClN3O/c15-9-10-3-1-2-4-12(10)17-13-14(19)18(8-7-16-13)11-5-6-11/h7-8,10-12H,1-6,9H2,(H,16,17)
InChIKeyMARVNRBMNJMKEY-UHFFFAOYSA-N
XLogP2.79
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-3-[[2-(hydroxymethyl)cyclopentyl]amino]pyrazin-2-one
CID 106361991
3-[[2-(chloromethyl)cyclohexyl]amino]-1-propylpyrazin-2-one
CID 106365605
3-(cyclohexylamino)-1-cyclopropylpyrazin-2-one
CID 62940870
3-(cyclobutylamino)-1-cyclopropylpyrazin-2-one
CID 62927759
1-cyclopropyl-3-(cyclopropylamino)pyrazin-2-one
CID 62939651
3-(4-chlorobutylamino)-1-cyclopropylpyrazin-2-one
CID 106845044
1-cyclopropyl-3-[(3,5-dimethylcyclohexyl)amino]pyrazin-2-one
CID 64732893
1-cyclopropyl-3-(propylamino)pyrazin-2-one
CID 62938241
1-cyclopropyl-3-(thiolan-3-ylamino)pyrazin-2-one
CID 103931022
3-[(1-chloro-2-methylbutan-2-yl)amino]-1-cyclopropylpyrazin-2-one
CID 65028809
3-[2-(2-chloroethoxy)ethylamino]-1-cyclopropylpyrazin-2-one
CID 65027595
N-cyclopentyl-1-cyclopropylimidazol-2-amine
CID 106554935

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(chloromethyl)cyclohexyl]amino]-1-cyclopropylpyrazin-2-one?
The IUPAC name of 3-[[2-(chloromethyl)cyclohexyl]amino]-1-cyclopropylpyrazin-2-one (CID 106365711) is 3-[[2-(chloromethyl)cyclohexyl]amino]-1-cyclopropylpyrazin-2-one.
What is the SMILES notation for 3-[[2-(chloromethyl)cyclohexyl]amino]-1-cyclopropylpyrazin-2-one?
The canonical SMILES for 3-[[2-(chloromethyl)cyclohexyl]amino]-1-cyclopropylpyrazin-2-one is O=c1c(NC2CCCCC2CCl)nccn1C1CC1.
What is the InChIKey of 3-[[2-(chloromethyl)cyclohexyl]amino]-1-cyclopropylpyrazin-2-one?
The InChIKey is MARVNRBMNJMKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O/c15-9-10-3-1-2-4-12(10)17-13-14(19)18(8-7-16-13)11-5-6-11/h7-8,10-12H,1-6,9H2,(H,16,17).
What are the key properties of 3-[[2-(chloromethyl)cyclohexyl]amino]-1-cyclopropylpyrazin-2-one?
3-[[2-(chloromethyl)cyclohexyl]amino]-1-cyclopropylpyrazin-2-one has a molecular weight of 281.79 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(chloromethyl)cyclohexyl]amino]-1-cyclopropylpyrazin-2-one is sourced from PubChem (CID 106365711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).