(1S,5S,6S,7R)-N-[(2-methylpyrimidin-5-yl)methyl]-7-phenylbicyclo[3.2.0]heptan-6-amine

C19H23N3 — CID 92565474

IUPAC(1S,5S,6S,7R)-N-[(2-methylpyrimidin-5-yl)methyl]-7-phenylbicyclo[3.2.0]heptan-6-amine
SMILESCc1ncc(CN[C@H]2[C@H]3CCC[C@@H]3[C@@H]2c2ccccc2)cn1
InChIInChI=1S/C19H23N3/c1-13-20-10-14(11-21-13)12-22-19-17-9-5-8-16(17)18(19)15-6-3-2-4-7-15/h2-4,6-7,10-11,16-19,22H,5,8-9,12H2,1H3/t16-,17-,18-,19-/m0/s1
InChIKeyAGRNACYLOPFGLV-VJANTYMQSA-N
MW293.41 g/mol
LogP3.46
Rot. Bonds4

About (1S,5S,6S,7R)-N-[(2-methylpyrimidin-5-yl)methyl]-7-phenylbicyclo[3.2.0]heptan-6-amine

(1S,5S,6S,7R)-N-[(2-methylpyrimidin-5-yl)methyl]-7-phenylbicyclo[3.2.0]heptan-6-amine (PubChem CID 92565474) has the molecular formula C19H23N3 and a molecular weight of 293.41 g/mol. Its IUPAC name is (1S,5S,6S,7R)-N-[(2-methylpyrimidin-5-yl)methyl]-7-phenylbicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound Name(1S,5S,6S,7R)-N-[(2-methylpyrimidin-5-yl)methyl]-7-phenylbicyclo[3.2.0]heptan-6-amine
PubChem CID92565474
Molecular FormulaC19H23N3
Molecular Weight293.41 g/mol
Exact Mass293.19
IUPAC Name(1S,5S,6S,7R)-N-[(2-methylpyrimidin-5-yl)methyl]-7-phenylbicyclo[3.2.0]heptan-6-amine
SMILESCc1ncc(CN[C@H]2[C@H]3CCC[C@@H]3[C@@H]2c2ccccc2)cn1
InChIInChI=1S/C19H23N3/c1-13-20-10-14(11-21-13)12-22-19-17-9-5-8-16(17)18(19)15-6-3-2-4-7-15/h2-4,6-7,10-11,16-19,22H,5,8-9,12H2,1H3/t16-,17-,18-,19-/m0/s1
InChIKeyAGRNACYLOPFGLV-VJANTYMQSA-N
XLogP3.46
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S,7R)-N-[(2-methylpyrimidin-5-yl)methyl]-7-phenylbicyclo[3.2.0]heptan-6-amine?
The IUPAC name of (1S,5S,6S,7R)-N-[(2-methylpyrimidin-5-yl)methyl]-7-phenylbicyclo[3.2.0]heptan-6-amine (CID 92565474) is (1S,5S,6S,7R)-N-[(2-methylpyrimidin-5-yl)methyl]-7-phenylbicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for (1S,5S,6S,7R)-N-[(2-methylpyrimidin-5-yl)methyl]-7-phenylbicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for (1S,5S,6S,7R)-N-[(2-methylpyrimidin-5-yl)methyl]-7-phenylbicyclo[3.2.0]heptan-6-amine is Cc1ncc(CN[C@H]2[C@H]3CCC[C@@H]3[C@@H]2c2ccccc2)cn1.
What is the InChIKey of (1S,5S,6S,7R)-N-[(2-methylpyrimidin-5-yl)methyl]-7-phenylbicyclo[3.2.0]heptan-6-amine?
The InChIKey is AGRNACYLOPFGLV-VJANTYMQSA-N. The full InChI is InChI=1S/C19H23N3/c1-13-20-10-14(11-21-13)12-22-19-17-9-5-8-16(17)18(19)15-6-3-2-4-7-15/h2-4,6-7,10-11,16-19,22H,5,8-9,12H2,1H3/t16-,17-,18-,19-/m0/s1.
What are the key properties of (1S,5S,6S,7R)-N-[(2-methylpyrimidin-5-yl)methyl]-7-phenylbicyclo[3.2.0]heptan-6-amine?
(1S,5S,6S,7R)-N-[(2-methylpyrimidin-5-yl)methyl]-7-phenylbicyclo[3.2.0]heptan-6-amine has a molecular weight of 293.41 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S,7R)-N-[(2-methylpyrimidin-5-yl)methyl]-7-phenylbicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 92565474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).