N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-propoxypyrimidin-2-amine

C16H19N3O — CID 115974477

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-propoxypyrimidin-2-amine
SMILESCCCOc1ccnc(NCC2Cc3ccccc32)n1
InChIInChI=1S/C16H19N3O/c1-2-9-20-15-7-8-17-16(19-15)18-11-13-10-12-5-3-4-6-14(12)13/h3-8,13H,2,9-11H2,1H3,(H,17,18,19)
InChIKeyPAEPQCCPYHMDJU-UHFFFAOYSA-N
MW269.35 g/mol
LogP3.02
Rot. Bonds6

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-propoxypyrimidin-2-amine

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-propoxypyrimidin-2-amine (PubChem CID 115974477) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-propoxypyrimidin-2-amine.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-propoxypyrimidin-2-amine
PubChem CID115974477
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-propoxypyrimidin-2-amine
SMILESCCCOc1ccnc(NCC2Cc3ccccc32)n1
InChIInChI=1S/C16H19N3O/c1-2-9-20-15-7-8-17-16(19-15)18-11-13-10-12-5-3-4-6-14(12)13/h3-8,13H,2,9-11H2,1H3,(H,17,18,19)
InChIKeyPAEPQCCPYHMDJU-UHFFFAOYSA-N
XLogP3.02
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-propoxy-N-(thian-2-ylmethyl)pyrimidin-2-amine
CID 112638269
N-[(2-aminophenyl)methyl]-4-propoxypyrimidin-2-amine
CID 112638883
N-(2-chloro-2,3-dihydro-1H-inden-1-yl)-4-ethoxypyrimidin-2-amine
CID 115975685
4-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine
CID 80789437
N-(3-methylbut-2-enyl)-4-propoxypyrimidin-2-amine
CID 106191641
N-(3-cyclopentylpropyl)-4-propoxypyrimidin-2-amine
CID 106012839
N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-propoxypyrimidin-2-amine
CID 107164370
N-[2-(4-aminocyclohexyl)oxyethyl]-4-propoxypyrimidin-2-amine
CID 115975400
4-propoxy-N-(2,2,3,3-tetramethylcyclopropyl)pyrimidin-2-amine
CID 112638177
3-methyl-1-N-(4-propoxypyrimidin-2-yl)butane-1,2-diamine
CID 112638691
N-[(5-ethylthiophen-2-yl)methyl]-4-propoxypyrimidin-2-amine
CID 106013343
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-propoxypropan-1-amine
CID 82940467

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-propoxypyrimidin-2-amine?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-propoxypyrimidin-2-amine (CID 115974477) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-propoxypyrimidin-2-amine.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-propoxypyrimidin-2-amine?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-propoxypyrimidin-2-amine is CCCOc1ccnc(NCC2Cc3ccccc32)n1.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-propoxypyrimidin-2-amine?
The InChIKey is PAEPQCCPYHMDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-2-9-20-15-7-8-17-16(19-15)18-11-13-10-12-5-3-4-6-14(12)13/h3-8,13H,2,9-11H2,1H3,(H,17,18,19).
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-propoxypyrimidin-2-amine?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-propoxypyrimidin-2-amine has a molecular weight of 269.35 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-propoxypyrimidin-2-amine is sourced from PubChem (CID 115974477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).