(1R,5S)-3-[(2-phenylpyrimidin-4-yl)methyl]-3-azabicyclo[3.2.0]heptan-1-amine

C17H20N4 — CID 167835349

IUPAC(1R,5S)-3-[(2-phenylpyrimidin-4-yl)methyl]-3-azabicyclo[3.2.0]heptan-1-amine
SMILESN[C@]12CC[C@H]1CN(Cc1ccnc(-c3ccccc3)n1)C2
InChIInChI=1S/C17H20N4/c18-17-8-6-14(17)10-21(12-17)11-15-7-9-19-16(20-15)13-4-2-1-3-5-13/h1-5,7,9,14H,6,8,10-12,18H2/t14-,17-/m0/s1
InChIKeyJFKXZDADHKXQCC-YOEHRIQHSA-N
MW280.38 g/mol
LogP2.07
Rot. Bonds3

About (1R,5S)-3-[(2-phenylpyrimidin-4-yl)methyl]-3-azabicyclo[3.2.0]heptan-1-amine

(1R,5S)-3-[(2-phenylpyrimidin-4-yl)methyl]-3-azabicyclo[3.2.0]heptan-1-amine (PubChem CID 167835349) has the molecular formula C17H20N4 and a molecular weight of 280.38 g/mol. Its IUPAC name is (1R,5S)-3-[(2-phenylpyrimidin-4-yl)methyl]-3-azabicyclo[3.2.0]heptan-1-amine.

Molecular Properties

Compound Name(1R,5S)-3-[(2-phenylpyrimidin-4-yl)methyl]-3-azabicyclo[3.2.0]heptan-1-amine
PubChem CID167835349
Molecular FormulaC17H20N4
Molecular Weight280.38 g/mol
Exact Mass280.17
IUPAC Name(1R,5S)-3-[(2-phenylpyrimidin-4-yl)methyl]-3-azabicyclo[3.2.0]heptan-1-amine
SMILESN[C@]12CC[C@H]1CN(Cc1ccnc(-c3ccccc3)n1)C2
InChIInChI=1S/C17H20N4/c18-17-8-6-14(17)10-21(12-17)11-15-7-9-19-16(20-15)13-4-2-1-3-5-13/h1-5,7,9,14H,6,8,10-12,18H2/t14-,17-/m0/s1
InChIKeyJFKXZDADHKXQCC-YOEHRIQHSA-N
XLogP2.07
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[(2-phenylpyrimidin-4-yl)methyl]-3-azabicyclo[3.2.0]heptan-1-amine?
The IUPAC name of (1R,5S)-3-[(2-phenylpyrimidin-4-yl)methyl]-3-azabicyclo[3.2.0]heptan-1-amine (CID 167835349) is (1R,5S)-3-[(2-phenylpyrimidin-4-yl)methyl]-3-azabicyclo[3.2.0]heptan-1-amine.
What is the SMILES notation for (1R,5S)-3-[(2-phenylpyrimidin-4-yl)methyl]-3-azabicyclo[3.2.0]heptan-1-amine?
The canonical SMILES for (1R,5S)-3-[(2-phenylpyrimidin-4-yl)methyl]-3-azabicyclo[3.2.0]heptan-1-amine is N[C@]12CC[C@H]1CN(Cc1ccnc(-c3ccccc3)n1)C2.
What is the InChIKey of (1R,5S)-3-[(2-phenylpyrimidin-4-yl)methyl]-3-azabicyclo[3.2.0]heptan-1-amine?
The InChIKey is JFKXZDADHKXQCC-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H20N4/c18-17-8-6-14(17)10-21(12-17)11-15-7-9-19-16(20-15)13-4-2-1-3-5-13/h1-5,7,9,14H,6,8,10-12,18H2/t14-,17-/m0/s1.
What are the key properties of (1R,5S)-3-[(2-phenylpyrimidin-4-yl)methyl]-3-azabicyclo[3.2.0]heptan-1-amine?
(1R,5S)-3-[(2-phenylpyrimidin-4-yl)methyl]-3-azabicyclo[3.2.0]heptan-1-amine has a molecular weight of 280.38 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[(2-phenylpyrimidin-4-yl)methyl]-3-azabicyclo[3.2.0]heptan-1-amine is sourced from PubChem (CID 167835349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).