[6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone

C18H20N4O3 — CID 109342470

IUPAC[6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cc(Nc3ccc4c(c3)OCO4)ncn2)CC1
InChIInChI=1S/C18H20N4O3/c1-12-4-6-22(7-5-12)18(23)14-9-17(20-10-19-14)21-13-2-3-15-16(8-13)25-11-24-15/h2-3,8-10,12H,4-7,11H2,1H3,(H,19,20,21)
InChIKeyVLKHEEJLBUTEKT-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.82
Rot. Bonds3

About [6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone

[6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 109342470) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is [6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID109342470
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name[6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cc(Nc3ccc4c(c3)OCO4)ncn2)CC1
InChIInChI=1S/C18H20N4O3/c1-12-4-6-22(7-5-12)18(23)14-9-17(20-10-19-14)21-13-2-3-15-16(8-13)25-11-24-15/h2-3,8-10,12H,4-7,11H2,1H3,(H,19,20,21)
InChIKeyVLKHEEJLBUTEKT-UHFFFAOYSA-N
XLogP2.82
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[6-(3,4-dimethylanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109342403
[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109345219
[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 71818281
[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 109113465
[6-(4-ethoxyanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109342436
4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345832
[6-[4-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109341154
[4-(1,3-benzodioxol-5-ylamino)-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone
CID 109218171
N-(1,3-benzodioxol-5-yl)-6-(4-methylpiperidine-1-carbonyl)pyridine-2-carboxamide
CID 109095533
1-[4-[5-(1,3-benzodioxol-5-ylamino)pyrazine-2-carbonyl]piperazin-1-yl]ethanone
CID 109279141
1-[6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192820
methyl 2-[[6-(4-methylpiperidine-1-carbonyl)pyrimidin-4-yl]amino]benzoate
CID 109342450

Frequently Asked Questions

What is the IUPAC name of [6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone (CID 109342470) is [6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2cc(Nc3ccc4c(c3)OCO4)ncn2)CC1.
What is the InChIKey of [6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is VLKHEEJLBUTEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-12-4-6-22(7-5-12)18(23)14-9-17(20-10-19-14)21-13-2-3-15-16(8-13)25-11-24-15/h2-3,8-10,12H,4-7,11H2,1H3,(H,19,20,21).
What are the key properties of [6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone?
[6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 340.38 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 109342470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).