(3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-3-amine

C21H28N4O2 — CID 95711409

IUPAC(3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-3-amine
SMILESCCCc1cc(N2CCC[C@@H](Nc3ccc4c(c3)OCCO4)C2)nc(C)n1
InChIInChI=1S/C21H28N4O2/c1-3-5-16-13-21(23-15(2)22-16)25-9-4-6-18(14-25)24-17-7-8-19-20(12-17)27-11-10-26-19/h7-8,12-13,18,24H,3-6,9-11,14H2,1-2H3/t18-/m1/s1
InChIKeyVYXYWTIYMAVEST-GOSISDBHSA-N
MW368.48 g/mol
LogP3.59
Rot. Bonds5

About (3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-3-amine

(3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-3-amine (PubChem CID 95711409) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is (3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-3-amine.

Molecular Properties

Compound Name(3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-3-amine
PubChem CID95711409
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name(3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-3-amine
SMILESCCCc1cc(N2CCC[C@@H](Nc3ccc4c(c3)OCCO4)C2)nc(C)n1
InChIInChI=1S/C21H28N4O2/c1-3-5-16-13-21(23-15(2)22-16)25-9-4-6-18(14-25)24-17-7-8-19-20(12-17)27-11-10-26-19/h7-8,12-13,18,24H,3-6,9-11,14H2,1-2H3/t18-/m1/s1
InChIKeyVYXYWTIYMAVEST-GOSISDBHSA-N
XLogP3.59
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-3-amine
CID 95716597
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-amine
CID 56907871
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-quinoxalin-2-ylpiperidin-3-amine
CID 95726672
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5,6-dimethylpyrimidin-4-yl)piperidin-3-amine
CID 95729456
[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
CID 42526180
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-amine
CID 25289632
(3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide
CID 7407406
2-butoxy-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]ethanone
CID 95714486
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112926131
(3S)-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
CID 95730315
4-methyl-1-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]benzene-1,3-diamine;dihydrochloride
CID 121292844
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 50748059

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-3-amine?
The IUPAC name of (3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-3-amine (CID 95711409) is (3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-3-amine.
What is the SMILES notation for (3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-3-amine?
The canonical SMILES for (3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-3-amine is CCCc1cc(N2CCC[C@@H](Nc3ccc4c(c3)OCCO4)C2)nc(C)n1.
What is the InChIKey of (3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-3-amine?
The InChIKey is VYXYWTIYMAVEST-GOSISDBHSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-3-5-16-13-21(23-15(2)22-16)25-9-4-6-18(14-25)24-17-7-8-19-20(12-17)27-11-10-26-19/h7-8,12-13,18,24H,3-6,9-11,14H2,1-2H3/t18-/m1/s1.
What are the key properties of (3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-3-amine?
(3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-3-amine has a molecular weight of 368.48 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-3-amine is sourced from PubChem (CID 95711409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).