[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone

C20H24N4O3 — CID 42526180

IUPAC[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
SMILESCc1cc(C(=O)N2CCC[C@H](Nc3ccc4c(c3)OCCO4)C2)nc(C)n1
InChIInChI=1S/C20H24N4O3/c1-13-10-17(22-14(2)21-13)20(25)24-7-3-4-16(12-24)23-15-5-6-18-19(11-15)27-9-8-26-18/h5-6,10-11,16,23H,3-4,7-9,12H2,1-2H3/t16-/m0/s1
InChIKeyGUPXJNAHVGETPW-INIZCTEOSA-N
MW368.44 g/mol
LogP2.58
Rot. Bonds3

About [(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone

[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone (PubChem CID 42526180) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is [(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
PubChem CID42526180
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
SMILESCc1cc(C(=O)N2CCC[C@H](Nc3ccc4c(c3)OCCO4)C2)nc(C)n1
InChIInChI=1S/C20H24N4O3/c1-13-10-17(22-14(2)21-13)20(25)24-7-3-4-16(12-24)23-15-5-6-18-19(11-15)27-9-8-26-18/h5-6,10-11,16,23H,3-4,7-9,12H2,1-2H3/t16-/m0/s1
InChIKeyGUPXJNAHVGETPW-INIZCTEOSA-N
XLogP2.58
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.58
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

[(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
CID 30852240
1,3-benzodioxol-5-yl-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone
CID 42517146
[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
CID 126439598
(5-chloro-2-fluorophenyl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone
CID 42198210
(5-chloro-3-methyl-1H-indol-2-yl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone
CID 25276857
[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone
CID 109218172
3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]propan-1-one
CID 42521512
1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 45168246
2-butoxy-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]ethanone
CID 95714486
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-3-amine
CID 95716597
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 71642618
1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 45193328

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone?
The IUPAC name of [(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone (CID 42526180) is [(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone.
What is the SMILES notation for [(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone?
The canonical SMILES for [(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone is Cc1cc(C(=O)N2CCC[C@H](Nc3ccc4c(c3)OCCO4)C2)nc(C)n1.
What is the InChIKey of [(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone?
The InChIKey is GUPXJNAHVGETPW-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-13-10-17(22-14(2)21-13)20(25)24-7-3-4-16(12-24)23-15-5-6-18-19(11-15)27-9-8-26-18/h5-6,10-11,16,23H,3-4,7-9,12H2,1-2H3/t16-/m0/s1.
What are the key properties of [(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone?
[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone has a molecular weight of 368.44 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone is sourced from PubChem (CID 42526180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).