1-[6-[6-(2-aminopyrimidin-5-yl)-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone

C18H20N6O — CID 86303073

IUPAC1-[6-[6-(2-aminopyrimidin-5-yl)-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
SMILESCC(=O)N1CC2C(C1)C2c1cc(-c2cnc(N)nc2)nc(C2CC2)n1
InChIInChI=1S/C18H20N6O/c1-9(25)24-7-12-13(8-24)16(12)15-4-14(11-5-20-18(19)21-6-11)22-17(23-15)10-2-3-10/h4-6,10,12-13,16H,2-3,7-8H2,1H3,(H2,19,20,21)
InChIKeyAUONGMOFXLXTMZ-UHFFFAOYSA-N
MW336.40 g/mol
LogP1.58
Rot. Bonds3

About 1-[6-[6-(2-aminopyrimidin-5-yl)-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone

1-[6-[6-(2-aminopyrimidin-5-yl)-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone (PubChem CID 86303073) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 1-[6-[6-(2-aminopyrimidin-5-yl)-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-[6-(2-aminopyrimidin-5-yl)-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
PubChem CID86303073
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name1-[6-[6-(2-aminopyrimidin-5-yl)-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
SMILESCC(=O)N1CC2C(C1)C2c1cc(-c2cnc(N)nc2)nc(C2CC2)n1
InChIInChI=1S/C18H20N6O/c1-9(25)24-7-12-13(8-24)16(12)15-4-14(11-5-20-18(19)21-6-11)22-17(23-15)10-2-3-10/h4-6,10,12-13,16H,2-3,7-8H2,1H3,(H2,19,20,21)
InChIKeyAUONGMOFXLXTMZ-UHFFFAOYSA-N
XLogP1.58
TPSA97.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[6-(2-aminopyrimidin-5-yl)-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
The IUPAC name of 1-[6-[6-(2-aminopyrimidin-5-yl)-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone (CID 86303073) is 1-[6-[6-(2-aminopyrimidin-5-yl)-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone.
What is the SMILES notation for 1-[6-[6-(2-aminopyrimidin-5-yl)-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
The canonical SMILES for 1-[6-[6-(2-aminopyrimidin-5-yl)-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone is CC(=O)N1CC2C(C1)C2c1cc(-c2cnc(N)nc2)nc(C2CC2)n1.
What is the InChIKey of 1-[6-[6-(2-aminopyrimidin-5-yl)-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
The InChIKey is AUONGMOFXLXTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c1-9(25)24-7-12-13(8-24)16(12)15-4-14(11-5-20-18(19)21-6-11)22-17(23-15)10-2-3-10/h4-6,10,12-13,16H,2-3,7-8H2,1H3,(H2,19,20,21).
What are the key properties of 1-[6-[6-(2-aminopyrimidin-5-yl)-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
1-[6-[6-(2-aminopyrimidin-5-yl)-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone has a molecular weight of 336.40 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[6-(2-aminopyrimidin-5-yl)-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone is sourced from PubChem (CID 86303073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).