(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5,6-dimethylpyrimidin-4-yl)piperidin-3-amine

C19H24N4O2 — CID 95729456

IUPAC(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5,6-dimethylpyrimidin-4-yl)piperidin-3-amine
SMILESCc1ncnc(N2CCC[C@H](Nc3ccc4c(c3)OCCO4)C2)c1C
InChIInChI=1S/C19H24N4O2/c1-13-14(2)20-12-21-19(13)23-7-3-4-16(11-23)22-15-5-6-17-18(10-15)25-9-8-24-17/h5-6,10,12,16,22H,3-4,7-9,11H2,1-2H3/t16-/m0/s1
InChIKeyQVOAPTUKQYILNR-INIZCTEOSA-N
MW340.43 g/mol
LogP2.95
Rot. Bonds3

About (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5,6-dimethylpyrimidin-4-yl)piperidin-3-amine

(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5,6-dimethylpyrimidin-4-yl)piperidin-3-amine (PubChem CID 95729456) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5,6-dimethylpyrimidin-4-yl)piperidin-3-amine.

Molecular Properties

Compound Name(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5,6-dimethylpyrimidin-4-yl)piperidin-3-amine
PubChem CID95729456
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5,6-dimethylpyrimidin-4-yl)piperidin-3-amine
SMILESCc1ncnc(N2CCC[C@H](Nc3ccc4c(c3)OCCO4)C2)c1C
InChIInChI=1S/C19H24N4O2/c1-13-14(2)20-12-21-19(13)23-7-3-4-16(11-23)22-15-5-6-17-18(10-15)25-9-8-24-17/h5-6,10,12,16,22H,3-4,7-9,11H2,1-2H3/t16-/m0/s1
InChIKeyQVOAPTUKQYILNR-INIZCTEOSA-N
XLogP2.95
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5,6-dimethylpyrimidin-4-yl)piperidin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-3-amine
CID 95716597
(3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-3-amine
CID 95711409
(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-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-amine
CID 42521374
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-amine
CID 25289632
[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
CID 42526180
(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
N-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-3-yl]-2-methylpyrazole-3-carboxamide
CID 172891341
N-(3-methylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43193592
1,3-benzodioxol-5-yl-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone
CID 42517146
N-(1,3-benzodioxol-5-yl)-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 20929390

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5,6-dimethylpyrimidin-4-yl)piperidin-3-amine?
The IUPAC name of (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5,6-dimethylpyrimidin-4-yl)piperidin-3-amine (CID 95729456) is (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5,6-dimethylpyrimidin-4-yl)piperidin-3-amine.
What is the SMILES notation for (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5,6-dimethylpyrimidin-4-yl)piperidin-3-amine?
The canonical SMILES for (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5,6-dimethylpyrimidin-4-yl)piperidin-3-amine is Cc1ncnc(N2CCC[C@H](Nc3ccc4c(c3)OCCO4)C2)c1C.
What is the InChIKey of (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5,6-dimethylpyrimidin-4-yl)piperidin-3-amine?
The InChIKey is QVOAPTUKQYILNR-INIZCTEOSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-13-14(2)20-12-21-19(13)23-7-3-4-16(11-23)22-15-5-6-17-18(10-15)25-9-8-24-17/h5-6,10,12,16,22H,3-4,7-9,11H2,1-2H3/t16-/m0/s1.
What are the key properties of (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5,6-dimethylpyrimidin-4-yl)piperidin-3-amine?
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5,6-dimethylpyrimidin-4-yl)piperidin-3-amine has a molecular weight of 340.43 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5,6-dimethylpyrimidin-4-yl)piperidin-3-amine is sourced from PubChem (CID 95729456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).