3-[(1-chloro-2-methylbutan-2-yl)amino]-1-cyclopropylpyrazin-2-one

C12H18ClN3O — CID 65028809

IUPAC3-[(1-chloro-2-methylbutan-2-yl)amino]-1-cyclopropylpyrazin-2-one
SMILESCCC(C)(CCl)Nc1nccn(C2CC2)c1=O
InChIInChI=1S/C12H18ClN3O/c1-3-12(2,8-13)15-10-11(17)16(7-6-14-10)9-4-5-9/h6-7,9H,3-5,8H2,1-2H3,(H,14,15)
InChIKeyNFVZBMHWYGAWPB-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.40
Rot. Bonds5

About 3-[(1-chloro-2-methylbutan-2-yl)amino]-1-cyclopropylpyrazin-2-one

3-[(1-chloro-2-methylbutan-2-yl)amino]-1-cyclopropylpyrazin-2-one (PubChem CID 65028809) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 3-[(1-chloro-2-methylbutan-2-yl)amino]-1-cyclopropylpyrazin-2-one.

Molecular Properties

Compound Name3-[(1-chloro-2-methylbutan-2-yl)amino]-1-cyclopropylpyrazin-2-one
PubChem CID65028809
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name3-[(1-chloro-2-methylbutan-2-yl)amino]-1-cyclopropylpyrazin-2-one
SMILESCCC(C)(CCl)Nc1nccn(C2CC2)c1=O
InChIInChI=1S/C12H18ClN3O/c1-3-12(2,8-13)15-10-11(17)16(7-6-14-10)9-4-5-9/h6-7,9H,3-5,8H2,1-2H3,(H,14,15)
InChIKeyNFVZBMHWYGAWPB-UHFFFAOYSA-N
XLogP2.40
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.40
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

3-[(1-chloro-2-methylbutan-2-yl)amino]-1-methylpyrazin-2-one
CID 65028349
1-cyclopropyl-3-(propylamino)pyrazin-2-one
CID 62938241
3-[(4-chloro-2-methylbutyl)amino]-1-cyclopropylpyrazin-2-one
CID 66089237
3-(4-chlorobutylamino)-1-cyclopropylpyrazin-2-one
CID 106845044
1-cyclopropyl-3-[(1-ethylcyclopropyl)methylamino]pyrazin-2-one
CID 103931036
1-cyclopropyl-3-(2,3,3-trimethylbutylamino)pyrazin-2-one
CID 83144354
1-cyclopropyl-3-[(5-methylpyrazin-2-yl)methylamino]pyrazin-2-one
CID 62928293
3-[2-(2-chloroethoxy)ethylamino]-1-cyclopropylpyrazin-2-one
CID 65027595
1-cyclopropyl-3-(cyclopropylamino)pyrazin-2-one
CID 62939651
1-cyclopropyl-3-(pentan-2-ylamino)pyrazin-2-one
CID 62940516
1-cyclopropyl-3-[(1-methoxycyclobutyl)methylamino]pyrazin-2-one
CID 103989758
2-[(4-cyclopropyl-3-oxopyrazin-2-yl)amino]-N-ethylethanesulfonamide
CID 103931001

Frequently Asked Questions

What is the IUPAC name of 3-[(1-chloro-2-methylbutan-2-yl)amino]-1-cyclopropylpyrazin-2-one?
The IUPAC name of 3-[(1-chloro-2-methylbutan-2-yl)amino]-1-cyclopropylpyrazin-2-one (CID 65028809) is 3-[(1-chloro-2-methylbutan-2-yl)amino]-1-cyclopropylpyrazin-2-one.
What is the SMILES notation for 3-[(1-chloro-2-methylbutan-2-yl)amino]-1-cyclopropylpyrazin-2-one?
The canonical SMILES for 3-[(1-chloro-2-methylbutan-2-yl)amino]-1-cyclopropylpyrazin-2-one is CCC(C)(CCl)Nc1nccn(C2CC2)c1=O.
What is the InChIKey of 3-[(1-chloro-2-methylbutan-2-yl)amino]-1-cyclopropylpyrazin-2-one?
The InChIKey is NFVZBMHWYGAWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-3-12(2,8-13)15-10-11(17)16(7-6-14-10)9-4-5-9/h6-7,9H,3-5,8H2,1-2H3,(H,14,15).
What are the key properties of 3-[(1-chloro-2-methylbutan-2-yl)amino]-1-cyclopropylpyrazin-2-one?
3-[(1-chloro-2-methylbutan-2-yl)amino]-1-cyclopropylpyrazin-2-one has a molecular weight of 255.75 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-chloro-2-methylbutan-2-yl)amino]-1-cyclopropylpyrazin-2-one is sourced from PubChem (CID 65028809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).