2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-amine

C12H19N5 — CID 171430479

IUPAC2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-amine
SMILESCCN1C[C@@H]2C[C@H]1CN2c1nc(C)cc(N)n1
InChIInChI=1S/C12H19N5/c1-3-16-6-10-5-9(16)7-17(10)12-14-8(2)4-11(13)15-12/h4,9-10H,3,5-7H2,1-2H3,(H2,13,14,15)/t9-,10-/m0/s1
InChIKeyDXGGHAKNJLUJKP-UWVGGRQHSA-N
MW233.32 g/mol
LogP0.65
Rot. Bonds2

About 2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-amine

2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-amine (PubChem CID 171430479) has the molecular formula C12H19N5 and a molecular weight of 233.32 g/mol. Its IUPAC name is 2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-amine
PubChem CID171430479
Molecular FormulaC12H19N5
Molecular Weight233.32 g/mol
Exact Mass233.16
IUPAC Name2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-amine
SMILESCCN1C[C@@H]2C[C@H]1CN2c1nc(C)cc(N)n1
InChIInChI=1S/C12H19N5/c1-3-16-6-10-5-9(16)7-17(10)12-14-8(2)4-11(13)15-12/h4,9-10H,3,5-7H2,1-2H3,(H2,13,14,15)/t9-,10-/m0/s1
InChIKeyDXGGHAKNJLUJKP-UWVGGRQHSA-N
XLogP0.65
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.32
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-amine?
The IUPAC name of 2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-amine (CID 171430479) is 2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-amine.
What is the SMILES notation for 2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-amine?
The canonical SMILES for 2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-amine is CCN1C[C@@H]2C[C@H]1CN2c1nc(C)cc(N)n1.
What is the InChIKey of 2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-amine?
The InChIKey is DXGGHAKNJLUJKP-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H19N5/c1-3-16-6-10-5-9(16)7-17(10)12-14-8(2)4-11(13)15-12/h4,9-10H,3,5-7H2,1-2H3,(H2,13,14,15)/t9-,10-/m0/s1.
What are the key properties of 2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-amine?
2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-amine has a molecular weight of 233.32 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 171430479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).