N-[[2-(1,3-benzodioxol-5-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine

C20H24N4O3 — CID 131645655

IUPACN-[[2-(1,3-benzodioxol-5-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine
SMILESc1cnc(NCC2CCC3(CN(Cc4ccc5c(c4)OCO5)C3)OC2)nc1
InChIInChI=1S/C20H24N4O3/c1-6-21-19(22-7-1)23-9-16-4-5-20(27-11-16)12-24(13-20)10-15-2-3-17-18(8-15)26-14-25-17/h1-3,6-8,16H,4-5,9-14H2,(H,21,22,23)
InChIKeyDBBCWFJFLGFVBJ-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.30
Rot. Bonds5

About N-[[2-(1,3-benzodioxol-5-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine

N-[[2-(1,3-benzodioxol-5-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine (PubChem CID 131645655) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is N-[[2-(1,3-benzodioxol-5-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[2-(1,3-benzodioxol-5-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine
PubChem CID131645655
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC NameN-[[2-(1,3-benzodioxol-5-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine
SMILESc1cnc(NCC2CCC3(CN(Cc4ccc5c(c4)OCO5)C3)OC2)nc1
InChIInChI=1S/C20H24N4O3/c1-6-21-19(22-7-1)23-9-16-4-5-20(27-11-16)12-24(13-20)10-15-2-3-17-18(8-15)26-14-25-17/h1-3,6-8,16H,4-5,9-14H2,(H,21,22,23)
InChIKeyDBBCWFJFLGFVBJ-UHFFFAOYSA-N
XLogP2.30
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[2-(1,3-benzodioxol-5-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-2-methylpropanamide
CID 133143312
N-[[(7R)-2-(oxan-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine
CID 124808874
[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(thian-4-yl)methanone
CID 131640546
(4-methyl-1,3-oxazol-5-yl)-[(7R)-7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone
CID 124809714
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
1-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuterio-4-pyrimidin-2-ylpiperazine
CID 12804974
(3,5-dimethyl-1,2-oxazol-4-yl)-[(7S)-7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone
CID 124834860
N-[[2-(6-methylpyridazin-3-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155847962
N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 95139694
(8R)-2-(1,3-benzodioxol-5-ylmethyl)-8-(2-methoxyethyl)-5-oxa-2-azaspiro[3.5]nonane
CID 124789023
(3S)-8-(1,3-benzodioxol-5-ylmethyl)-3-methoxy-1-oxa-8-azaspiro[4.5]decane
CID 97450721
(3R)-8-(1,3-benzodioxol-5-ylmethyl)-3-methoxy-1-oxa-8-azaspiro[4.5]decane
CID 97450720

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,3-benzodioxol-5-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine?
The IUPAC name of N-[[2-(1,3-benzodioxol-5-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine (CID 131645655) is N-[[2-(1,3-benzodioxol-5-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for N-[[2-(1,3-benzodioxol-5-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for N-[[2-(1,3-benzodioxol-5-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine is c1cnc(NCC2CCC3(CN(Cc4ccc5c(c4)OCO5)C3)OC2)nc1.
What is the InChIKey of N-[[2-(1,3-benzodioxol-5-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine?
The InChIKey is DBBCWFJFLGFVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-6-21-19(22-7-1)23-9-16-4-5-20(27-11-16)12-24(13-20)10-15-2-3-17-18(8-15)26-14-25-17/h1-3,6-8,16H,4-5,9-14H2,(H,21,22,23).
What are the key properties of N-[[2-(1,3-benzodioxol-5-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine?
N-[[2-(1,3-benzodioxol-5-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine has a molecular weight of 368.44 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,3-benzodioxol-5-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 131645655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).