3-[[1-(aminomethyl)cyclopropyl]methylamino]-1-(2-methylpropyl)pyrazin-2-one

C13H22N4O — CID 113313728

IUPAC3-[[1-(aminomethyl)cyclopropyl]methylamino]-1-(2-methylpropyl)pyrazin-2-one
SMILESCC(C)Cn1ccnc(NCC2(CN)CC2)c1=O
InChIInChI=1S/C13H22N4O/c1-10(2)7-17-6-5-15-11(12(17)18)16-9-13(8-14)3-4-13/h5-6,10H,3-4,7-9,14H2,1-2H3,(H,15,16)
InChIKeyCOBBDVLAUYACHC-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.05
Rot. Bonds6

About 3-[[1-(aminomethyl)cyclopropyl]methylamino]-1-(2-methylpropyl)pyrazin-2-one

3-[[1-(aminomethyl)cyclopropyl]methylamino]-1-(2-methylpropyl)pyrazin-2-one (PubChem CID 113313728) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 3-[[1-(aminomethyl)cyclopropyl]methylamino]-1-(2-methylpropyl)pyrazin-2-one.

Molecular Properties

Compound Name3-[[1-(aminomethyl)cyclopropyl]methylamino]-1-(2-methylpropyl)pyrazin-2-one
PubChem CID113313728
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name3-[[1-(aminomethyl)cyclopropyl]methylamino]-1-(2-methylpropyl)pyrazin-2-one
SMILESCC(C)Cn1ccnc(NCC2(CN)CC2)c1=O
InChIInChI=1S/C13H22N4O/c1-10(2)7-17-6-5-15-11(12(17)18)16-9-13(8-14)3-4-13/h5-6,10H,3-4,7-9,14H2,1-2H3,(H,15,16)
InChIKeyCOBBDVLAUYACHC-UHFFFAOYSA-N
XLogP1.05
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(aminomethyl)cyclopropyl]methylamino]-1-(2-methylpropyl)pyrazin-2-one?
The IUPAC name of 3-[[1-(aminomethyl)cyclopropyl]methylamino]-1-(2-methylpropyl)pyrazin-2-one (CID 113313728) is 3-[[1-(aminomethyl)cyclopropyl]methylamino]-1-(2-methylpropyl)pyrazin-2-one.
What is the SMILES notation for 3-[[1-(aminomethyl)cyclopropyl]methylamino]-1-(2-methylpropyl)pyrazin-2-one?
The canonical SMILES for 3-[[1-(aminomethyl)cyclopropyl]methylamino]-1-(2-methylpropyl)pyrazin-2-one is CC(C)Cn1ccnc(NCC2(CN)CC2)c1=O.
What is the InChIKey of 3-[[1-(aminomethyl)cyclopropyl]methylamino]-1-(2-methylpropyl)pyrazin-2-one?
The InChIKey is COBBDVLAUYACHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-10(2)7-17-6-5-15-11(12(17)18)16-9-13(8-14)3-4-13/h5-6,10H,3-4,7-9,14H2,1-2H3,(H,15,16).
What are the key properties of 3-[[1-(aminomethyl)cyclopropyl]methylamino]-1-(2-methylpropyl)pyrazin-2-one?
3-[[1-(aminomethyl)cyclopropyl]methylamino]-1-(2-methylpropyl)pyrazin-2-one has a molecular weight of 250.35 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(aminomethyl)cyclopropyl]methylamino]-1-(2-methylpropyl)pyrazin-2-one is sourced from PubChem (CID 113313728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).