3-[(2-amino-2-cyclopropylethyl)amino]-1-tert-butylpyrazin-2-one

C13H22N4O — CID 55243356

IUPAC3-[(2-amino-2-cyclopropylethyl)amino]-1-tert-butylpyrazin-2-one
SMILESCC(C)(C)n1ccnc(NCC(N)C2CC2)c1=O
InChIInChI=1S/C13H22N4O/c1-13(2,3)17-7-6-15-11(12(17)18)16-8-10(14)9-4-5-9/h6-7,9-10H,4-5,8,14H2,1-3H3,(H,15,16)
InChIKeyHMTKSMRRCGKDQO-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.15
Rot. Bonds4

About 3-[(2-amino-2-cyclopropylethyl)amino]-1-tert-butylpyrazin-2-one

3-[(2-amino-2-cyclopropylethyl)amino]-1-tert-butylpyrazin-2-one (PubChem CID 55243356) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 3-[(2-amino-2-cyclopropylethyl)amino]-1-tert-butylpyrazin-2-one.

Molecular Properties

Compound Name3-[(2-amino-2-cyclopropylethyl)amino]-1-tert-butylpyrazin-2-one
PubChem CID55243356
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name3-[(2-amino-2-cyclopropylethyl)amino]-1-tert-butylpyrazin-2-one
SMILESCC(C)(C)n1ccnc(NCC(N)C2CC2)c1=O
InChIInChI=1S/C13H22N4O/c1-13(2,3)17-7-6-15-11(12(17)18)16-8-10(14)9-4-5-9/h6-7,9-10H,4-5,8,14H2,1-3H3,(H,15,16)
InChIKeyHMTKSMRRCGKDQO-UHFFFAOYSA-N
XLogP1.15
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-2-cyclopropylethyl)amino]-1-tert-butylpyrazin-2-one?
The IUPAC name of 3-[(2-amino-2-cyclopropylethyl)amino]-1-tert-butylpyrazin-2-one (CID 55243356) is 3-[(2-amino-2-cyclopropylethyl)amino]-1-tert-butylpyrazin-2-one.
What is the SMILES notation for 3-[(2-amino-2-cyclopropylethyl)amino]-1-tert-butylpyrazin-2-one?
The canonical SMILES for 3-[(2-amino-2-cyclopropylethyl)amino]-1-tert-butylpyrazin-2-one is CC(C)(C)n1ccnc(NCC(N)C2CC2)c1=O.
What is the InChIKey of 3-[(2-amino-2-cyclopropylethyl)amino]-1-tert-butylpyrazin-2-one?
The InChIKey is HMTKSMRRCGKDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-13(2,3)17-7-6-15-11(12(17)18)16-8-10(14)9-4-5-9/h6-7,9-10H,4-5,8,14H2,1-3H3,(H,15,16).
What are the key properties of 3-[(2-amino-2-cyclopropylethyl)amino]-1-tert-butylpyrazin-2-one?
3-[(2-amino-2-cyclopropylethyl)amino]-1-tert-butylpyrazin-2-one has a molecular weight of 250.35 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-2-cyclopropylethyl)amino]-1-tert-butylpyrazin-2-one is sourced from PubChem (CID 55243356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).