1-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuterio-4-pyrimidin-2-ylpiperazine

C16H18N4O2 — CID 12804974

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuterio-4-pyrimidin-2-ylpiperazine
SMILES[2H]C1([2H])N(Cc2ccc3c(c2)OCO3)C([2H])([2H])C([2H])([2H])N(c2ncccn2)C1([2H])[2H]
InChIInChI=1S/C16H18N4O2/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/i6D2,7D2,8D2,9D2
InChIKeyOQDPVLVUJFGPGQ-COMRDEPKSA-N
MW306.39 g/mol
LogP1.53
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuterio-4-pyrimidin-2-ylpiperazine

1-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuterio-4-pyrimidin-2-ylpiperazine (PubChem CID 12804974) has the molecular formula C16H18N4O2 and a molecular weight of 306.39 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuterio-4-pyrimidin-2-ylpiperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuterio-4-pyrimidin-2-ylpiperazine
PubChem CID12804974
Molecular FormulaC16H18N4O2
Molecular Weight306.39 g/mol
Exact Mass306.19
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuterio-4-pyrimidin-2-ylpiperazine
SMILES[2H]C1([2H])N(Cc2ccc3c(c2)OCO3)C([2H])([2H])C([2H])([2H])N(c2ncccn2)C1([2H])[2H]
InChIInChI=1S/C16H18N4O2/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/i6D2,7D2,8D2,9D2
InChIKeyOQDPVLVUJFGPGQ-COMRDEPKSA-N
XLogP1.53
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
2-[4-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,3-benzothiazole
CID 171380510
2-[4-(1,3-benzodioxol-5-ylmethyl)-4-oxidopiperazin-4-ium-1-yl]pyrimidine
CID 71441787
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrimidin-2-yloxyethanone
CID 121086679
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]morpholine
CID 112886405
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethanethione
CID 134106756
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-thiophen-2-ylpyrimidine
CID 171989105
1-(1,3-benzodioxol-5-ylmethyl)-4-(thiophen-2-ylmethyl)piperazine
CID 2838574
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 109022602
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 15055623

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuterio-4-pyrimidin-2-ylpiperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuterio-4-pyrimidin-2-ylpiperazine (CID 12804974) is 1-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuterio-4-pyrimidin-2-ylpiperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuterio-4-pyrimidin-2-ylpiperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuterio-4-pyrimidin-2-ylpiperazine is [2H]C1([2H])N(Cc2ccc3c(c2)OCO3)C([2H])([2H])C([2H])([2H])N(c2ncccn2)C1([2H])[2H].
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuterio-4-pyrimidin-2-ylpiperazine?
The InChIKey is OQDPVLVUJFGPGQ-COMRDEPKSA-N. The full InChI is InChI=1S/C16H18N4O2/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/i6D2,7D2,8D2,9D2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuterio-4-pyrimidin-2-ylpiperazine?
1-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuterio-4-pyrimidin-2-ylpiperazine has a molecular weight of 306.39 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuterio-4-pyrimidin-2-ylpiperazine is sourced from PubChem (CID 12804974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).