N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-ethyl-2-pyridin-4-ylpyrimidin-4-amine

C21H22N4O2 — CID 133385669

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-ethyl-2-pyridin-4-ylpyrimidin-4-amine
SMILESCCc1cc(NCc2cccc3c2OCCCO3)nc(-c2ccncc2)n1
InChIInChI=1S/C21H22N4O2/c1-2-17-13-19(25-21(24-17)15-7-9-22-10-8-15)23-14-16-5-3-6-18-20(16)27-12-4-11-26-18/h3,5-10,13H,2,4,11-12,14H2,1H3,(H,23,24,25)
InChIKeyJONRBSFFNNZKRO-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.87
Rot. Bonds5

About N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-ethyl-2-pyridin-4-ylpyrimidin-4-amine

N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-ethyl-2-pyridin-4-ylpyrimidin-4-amine (PubChem CID 133385669) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-ethyl-2-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-ethyl-2-pyridin-4-ylpyrimidin-4-amine
PubChem CID133385669
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-ethyl-2-pyridin-4-ylpyrimidin-4-amine
SMILESCCc1cc(NCc2cccc3c2OCCCO3)nc(-c2ccncc2)n1
InChIInChI=1S/C21H22N4O2/c1-2-17-13-19(25-21(24-17)15-7-9-22-10-8-15)23-14-16-5-3-6-18-20(16)27-12-4-11-26-18/h3,5-10,13H,2,4,11-12,14H2,1H3,(H,23,24,25)
InChIKeyJONRBSFFNNZKRO-UHFFFAOYSA-N
XLogP3.87
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-ethyl-2-pyridin-4-ylpyrimidin-4-amine with MolForge

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 133385618
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-pyridin-4-ylquinazolin-4-amine
CID 133385462
(1R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyridin-4-ylethanamine
CID 81395734
6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpyrimidin-4-amine
CID 133385486
6-ethyl-N-[(3-methyl-2-pyridinyl)methyl]-2-pyridin-4-ylpyrimidin-4-amine
CID 133294768
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-ethoxypyrazin-2-amine
CID 133385646
6-ethyl-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-pyridin-4-ylpyrimidin-4-amine
CID 133326062
N-[(4-amino-2-pyridinyl)methyl]-6-ethyl-2-pyridin-4-ylpyrimidin-4-amine
CID 166363517
[3-[[(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)amino]methyl]oxetan-3-yl]methanol
CID 133399032
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-6-ethyl-2-pyridin-4-ylpyrimidin-4-amine
CID 133314842
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pentan-3-amine
CID 43583310
N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-6-ethyl-2-pyridin-4-ylpyrimidin-4-amine
CID 133411435

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-ethyl-2-pyridin-4-ylpyrimidin-4-amine?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-ethyl-2-pyridin-4-ylpyrimidin-4-amine (CID 133385669) is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-ethyl-2-pyridin-4-ylpyrimidin-4-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-ethyl-2-pyridin-4-ylpyrimidin-4-amine?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-ethyl-2-pyridin-4-ylpyrimidin-4-amine is CCc1cc(NCc2cccc3c2OCCCO3)nc(-c2ccncc2)n1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-ethyl-2-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is JONRBSFFNNZKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-2-17-13-19(25-21(24-17)15-7-9-22-10-8-15)23-14-16-5-3-6-18-20(16)27-12-4-11-26-18/h3,5-10,13H,2,4,11-12,14H2,1H3,(H,23,24,25).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-ethyl-2-pyridin-4-ylpyrimidin-4-amine?
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-ethyl-2-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 362.43 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-ethyl-2-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 133385669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).