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

C17H21N3 — CID 64986210

IUPACN-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(C)nc(C2Cc3ccccc32)n1
InChIInChI=1S/C17H21N3/c1-3-8-18-11-14-9-12(2)19-17(20-14)16-10-13-6-4-5-7-15(13)16/h4-7,9,16,18H,3,8,10-11H2,1-2H3
InChIKeyMJSKYWZTZIPABC-UHFFFAOYSA-N
MW267.38 g/mol
LogP2.97
Rot. Bonds5

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

N-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine (PubChem CID 64986210) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is N-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine
PubChem CID64986210
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC NameN-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(C)nc(C2Cc3ccccc32)n1
InChIInChI=1S/C17H21N3/c1-3-8-18-11-14-9-12(2)19-17(20-14)16-10-13-6-4-5-7-15(13)16/h4-7,9,16,18H,3,8,10-11H2,1-2H3
InChIKeyMJSKYWZTZIPABC-UHFFFAOYSA-N
XLogP2.97
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine (CID 64986210) is N-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine is CCCNCc1cc(C)nc(C2Cc3ccccc32)n1.
What is the InChIKey of N-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine?
The InChIKey is MJSKYWZTZIPABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3/c1-3-8-18-11-14-9-12(2)19-17(20-14)16-10-13-6-4-5-7-15(13)16/h4-7,9,16,18H,3,8,10-11H2,1-2H3.
What are the key properties of N-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine?
N-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine has a molecular weight of 267.38 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 64986210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).