2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;hydrate;hydrochloride

C16H21ClN4O3 — CID 23581808

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;hydrate;hydrochloride
SMILESCl.O.c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIInChI=1S/C16H18N4O2.ClH.H2O/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14;;/h1-5,10H,6-9,11-12H2;1H;1H2
InChIKeyWPPIVKOINGQRTL-UHFFFAOYSA-N
MW352.82 g/mol
LogP1.12
Rot. Bonds3

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;hydrate;hydrochloride

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;hydrate;hydrochloride (PubChem CID 23581808) has the molecular formula C16H21ClN4O3 and a molecular weight of 352.82 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;hydrate;hydrochloride.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;hydrate;hydrochloride
PubChem CID23581808
Molecular FormulaC16H21ClN4O3
Molecular Weight352.82 g/mol
Exact Mass352.13
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;hydrate;hydrochloride
SMILESCl.O.c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIInChI=1S/C16H18N4O2.ClH.H2O/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14;;/h1-5,10H,6-9,11-12H2;1H;1H2
InChIKeyWPPIVKOINGQRTL-UHFFFAOYSA-N
XLogP1.12
TPSA82.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;hydrate;hydrochloride?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;hydrate;hydrochloride (CID 23581808) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;hydrate;hydrochloride.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;hydrate;hydrochloride?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;hydrate;hydrochloride is Cl.O.c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;hydrate;hydrochloride?
The InChIKey is WPPIVKOINGQRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2.ClH.H2O/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14;;/h1-5,10H,6-9,11-12H2;1H;1H2.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;hydrate;hydrochloride?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;hydrate;hydrochloride has a molecular weight of 352.82 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;hydrate;hydrochloride is sourced from PubChem (CID 23581808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).