[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-piperidin-1-ylmethanone

C18H20N4O3 — CID 109249928

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cnc(NCc2ccc3c(c2)OCO3)nc1)N1CCCCC1
InChIInChI=1S/C18H20N4O3/c23-17(22-6-2-1-3-7-22)14-10-20-18(21-11-14)19-9-13-4-5-15-16(8-13)25-12-24-15/h4-5,8,10-11H,1-3,6-7,9,12H2,(H,19,20,21)
InChIKeyZTZUYHNWVKTHDL-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.44
Rot. Bonds4

About [2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-piperidin-1-ylmethanone

[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-piperidin-1-ylmethanone (PubChem CID 109249928) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-piperidin-1-ylmethanone
PubChem CID109249928
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cnc(NCc2ccc3c(c2)OCO3)nc1)N1CCCCC1
InChIInChI=1S/C18H20N4O3/c23-17(22-6-2-1-3-7-22)14-10-20-18(21-11-14)19-9-13-4-5-15-16(8-13)25-12-24-15/h4-5,8,10-11H,1-3,6-7,9,12H2,(H,19,20,21)
InChIKeyZTZUYHNWVKTHDL-UHFFFAOYSA-N
XLogP2.44
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]methanone
CID 109157408
5-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide
CID 109105830
[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-(2,3-dihydroindol-1-yl)methanone
CID 109258276
azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]methanone
CID 109370505
[4-(1,3-benzodioxol-5-ylmethylamino)-6-fluoroquinolin-3-yl]-piperidin-1-ylmethanone
CID 53333981
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109256217
[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 109258313
[5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone
CID 109234661
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109258278
4-[5-(1,3-benzodioxol-5-ylmethylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230730
1-(azepan-1-yl)-3-(1,3-benzodioxol-5-ylmethylamino)propan-1-one
CID 109022764
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,3-dimethylphenyl)pyrimidine-5-carboxamide
CID 109258283

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-piperidin-1-ylmethanone?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-piperidin-1-ylmethanone (CID 109249928) is [2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-piperidin-1-ylmethanone is O=C(c1cnc(NCc2ccc3c(c2)OCO3)nc1)N1CCCCC1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-piperidin-1-ylmethanone?
The InChIKey is ZTZUYHNWVKTHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c23-17(22-6-2-1-3-7-22)14-10-20-18(21-11-14)19-9-13-4-5-15-16(8-13)25-12-24-15/h4-5,8,10-11H,1-3,6-7,9,12H2,(H,19,20,21).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-piperidin-1-ylmethanone?
[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-piperidin-1-ylmethanone has a molecular weight of 340.38 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 109249928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).