6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrochloride

C20H23ClN4O2 — CID 160836227

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrochloride
SMILESCc1nc(N2CCCCC2)c2[nH]c(-c3ccc4c(c3)OCCO4)cc2n1.Cl
InChIInChI=1S/C20H22N4O2.ClH/c1-13-21-16-12-15(14-5-6-17-18(11-14)26-10-9-25-17)23-19(16)20(22-13)24-7-3-2-4-8-24;/h5-6,11-12,23H,2-4,7-10H2,1H3;1H
InChIKeyUFQAVFUWJDFMRO-UHFFFAOYSA-N
MW386.88 g/mol
LogP4.12
Rot. Bonds2

About 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrochloride

6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrochloride (PubChem CID 160836227) has the molecular formula C20H23ClN4O2 and a molecular weight of 386.88 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrochloride.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrochloride
PubChem CID160836227
Molecular FormulaC20H23ClN4O2
Molecular Weight386.88 g/mol
Exact Mass386.15
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrochloride
SMILESCc1nc(N2CCCCC2)c2[nH]c(-c3ccc4c(c3)OCCO4)cc2n1.Cl
InChIInChI=1S/C20H22N4O2.ClH/c1-13-21-16-12-15(14-5-6-17-18(11-14)26-10-9-25-17)23-19(16)20(22-13)24-7-3-2-4-8-24;/h5-6,11-12,23H,2-4,7-10H2,1H3;1H
InChIKeyUFQAVFUWJDFMRO-UHFFFAOYSA-N
XLogP4.12
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrochloride?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrochloride (CID 160836227) is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrochloride.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrochloride?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrochloride is Cc1nc(N2CCCCC2)c2[nH]c(-c3ccc4c(c3)OCCO4)cc2n1.Cl.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrochloride?
The InChIKey is UFQAVFUWJDFMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2.ClH/c1-13-21-16-12-15(14-5-6-17-18(11-14)26-10-9-25-17)23-19(16)20(22-13)24-7-3-2-4-8-24;/h5-6,11-12,23H,2-4,7-10H2,1H3;1H.
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrochloride?
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrochloride has a molecular weight of 386.88 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrochloride is sourced from PubChem (CID 160836227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).