2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-cyclopropyl-N-methylpyrimidin-4-amine

C16H17N3 — CID 64985614

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-cyclopropyl-N-methylpyrimidin-4-amine
SMILESCNc1cc(C2CC2)nc(C2Cc3ccccc32)n1
InChIInChI=1S/C16H17N3/c1-17-15-9-14(10-6-7-10)18-16(19-15)13-8-11-4-2-3-5-12(11)13/h2-5,9-10,13H,6-8H2,1H3,(H,17,18,19)
InChIKeySWENPJKMKXCCJA-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.08
Rot. Bonds3

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-cyclopropyl-N-methylpyrimidin-4-amine

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-cyclopropyl-N-methylpyrimidin-4-amine (PubChem CID 64985614) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-cyclopropyl-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-cyclopropyl-N-methylpyrimidin-4-amine
PubChem CID64985614
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-cyclopropyl-N-methylpyrimidin-4-amine
SMILESCNc1cc(C2CC2)nc(C2Cc3ccccc32)n1
InChIInChI=1S/C16H17N3/c1-17-15-9-14(10-6-7-10)18-16(19-15)13-8-11-4-2-3-5-12(11)13/h2-5,9-10,13H,6-8H2,1H3,(H,17,18,19)
InChIKeySWENPJKMKXCCJA-UHFFFAOYSA-N
XLogP3.08
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-cyclopropyl-N-methylpyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-cyclopropyl-N-methylpyrimidin-4-amine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-cyclopropyl-N-methylpyrimidin-4-amine (CID 64985614) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-cyclopropyl-N-methylpyrimidin-4-amine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-cyclopropyl-N-methylpyrimidin-4-amine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-cyclopropyl-N-methylpyrimidin-4-amine is CNc1cc(C2CC2)nc(C2Cc3ccccc32)n1.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-cyclopropyl-N-methylpyrimidin-4-amine?
The InChIKey is SWENPJKMKXCCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c1-17-15-9-14(10-6-7-10)18-16(19-15)13-8-11-4-2-3-5-12(11)13/h2-5,9-10,13H,6-8H2,1H3,(H,17,18,19).
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-cyclopropyl-N-methylpyrimidin-4-amine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-cyclopropyl-N-methylpyrimidin-4-amine has a molecular weight of 251.33 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-cyclopropyl-N-methylpyrimidin-4-amine is sourced from PubChem (CID 64985614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).