6-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylpyrimidine-4-carboxamide

C17H18N4O3 — CID 58872710

IUPAC6-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylpyrimidine-4-carboxamide
SMILESNC(=O)c1cc(-c2ccc3c(c2)OCO3)nc(N2CCCCC2)n1
InChIInChI=1S/C17H18N4O3/c18-16(22)13-9-12(11-4-5-14-15(8-11)24-10-23-14)19-17(20-13)21-6-2-1-3-7-21/h4-5,8-9H,1-3,6-7,10H2,(H2,18,22)
InChIKeyXTXLIXFHWVBZEB-UHFFFAOYSA-N
MW326.36 g/mol
LogP1.96
Rot. Bonds3

About 6-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylpyrimidine-4-carboxamide

6-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylpyrimidine-4-carboxamide (PubChem CID 58872710) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylpyrimidine-4-carboxamide
PubChem CID58872710
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name6-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylpyrimidine-4-carboxamide
SMILESNC(=O)c1cc(-c2ccc3c(c2)OCO3)nc(N2CCCCC2)n1
InChIInChI=1S/C17H18N4O3/c18-16(22)13-9-12(11-4-5-14-15(8-11)24-10-23-14)19-17(20-13)21-6-2-1-3-7-21/h4-5,8-9H,1-3,6-7,10H2,(H2,18,22)
InChIKeyXTXLIXFHWVBZEB-UHFFFAOYSA-N
XLogP1.96
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylpyrimidine-4-carboxamide?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylpyrimidine-4-carboxamide (CID 58872710) is 6-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylpyrimidine-4-carboxamide is NC(=O)c1cc(-c2ccc3c(c2)OCO3)nc(N2CCCCC2)n1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylpyrimidine-4-carboxamide?
The InChIKey is XTXLIXFHWVBZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c18-16(22)13-9-12(11-4-5-14-15(8-11)24-10-23-14)19-17(20-13)21-6-2-1-3-7-21/h4-5,8-9H,1-3,6-7,10H2,(H2,18,22).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylpyrimidine-4-carboxamide?
6-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylpyrimidine-4-carboxamide has a molecular weight of 326.36 g/mol, XLogP of 1.96, 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-yl)-2-piperidin-1-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 58872710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).