N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine

C18H20N4O2 — CID 56914260

IUPACN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(NC(C)c2ccc3c(c2)OCCCO3)n2nccc2n1
InChIInChI=1S/C18H20N4O2/c1-12-10-18(22-17(20-12)6-7-19-22)21-13(2)14-4-5-15-16(11-14)24-9-3-8-23-15/h4-7,10-11,13,21H,3,8-9H2,1-2H3
InChIKeyLTOANHBMJFXTDW-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.37
Rot. Bonds3

About N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 56914260) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID56914260
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(NC(C)c2ccc3c(c2)OCCCO3)n2nccc2n1
InChIInChI=1S/C18H20N4O2/c1-12-10-18(22-17(20-12)6-7-19-22)21-13(2)14-4-5-15-16(11-14)24-9-3-8-23-15/h4-7,10-11,13,21H,3,8-9H2,1-2H3
InChIKeyLTOANHBMJFXTDW-UHFFFAOYSA-N
XLogP3.37
TPSA60.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2,4-dimethylaniline
CID 43824171
4-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]aniline
CID 43194557
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-methylsulfanylaniline
CID 112815840
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 51956094
N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine
CID 84589219
(1S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-pyridin-4-ylpropan-1-amine
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(2S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94021113
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hexan-2-amine
CID 62197066
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(pyridin-2-ylmethyl)ethanamine
CID 43195700
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]oxan-4-amine
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3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]aniline
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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine (CID 56914260) is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine is Cc1cc(NC(C)c2ccc3c(c2)OCCCO3)n2nccc2n1.
What is the InChIKey of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is LTOANHBMJFXTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-12-10-18(22-17(20-12)6-7-19-22)21-13(2)14-4-5-15-16(11-14)24-9-3-8-23-15/h4-7,10-11,13,21H,3,8-9H2,1-2H3.
What are the key properties of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine?
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 324.38 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 56914260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).