N-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]formamide

C18H21N5O3 — CID 166654969

IUPACN-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]formamide
SMILESCC(c1ccc2c(c1)OCO2)N1CCN(c2ncc(NC=O)cn2)CC1
InChIInChI=1S/C18H21N5O3/c1-13(14-2-3-16-17(8-14)26-12-25-16)22-4-6-23(7-5-22)18-19-9-15(10-20-18)21-11-24/h2-3,8-11,13H,4-7,12H2,1H3,(H,21,24)
InChIKeyZBBJBPSWJLTRGF-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.66
Rot. Bonds5

About N-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]formamide

N-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]formamide (PubChem CID 166654969) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is N-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]formamide.

Molecular Properties

Compound NameN-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]formamide
PubChem CID166654969
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC NameN-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]formamide
SMILESCC(c1ccc2c(c1)OCO2)N1CCN(c2ncc(NC=O)cn2)CC1
InChIInChI=1S/C18H21N5O3/c1-13(14-2-3-16-17(8-14)26-12-25-16)22-4-6-23(7-5-22)18-19-9-15(10-20-18)21-11-24/h2-3,8-11,13H,4-7,12H2,1H3,(H,21,24)
InChIKeyZBBJBPSWJLTRGF-UHFFFAOYSA-N
XLogP1.66
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118911244
2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidine
CID 118911376
1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanone
CID 118903010
2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide
CID 118911328
2-[4-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]pyrimidine
CID 118902935
4-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-methylpyrimidin-2-amine
CID 118911337
1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]butan-1-one
CID 155378039
lithium 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 118902878
(1E,3Z)-1-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]penta-1,3-diene-1,4-diamine
CID 145023395
2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4-tert-butyl-1,3-thiazole
CID 118911102
(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid
CID 97190102
N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1,3-benzodioxole-5-carboxamide
CID 91967957

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]formamide?
The IUPAC name of N-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]formamide (CID 166654969) is N-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]formamide.
What is the SMILES notation for N-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]formamide?
The canonical SMILES for N-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]formamide is CC(c1ccc2c(c1)OCO2)N1CCN(c2ncc(NC=O)cn2)CC1.
What is the InChIKey of N-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]formamide?
The InChIKey is ZBBJBPSWJLTRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-13(14-2-3-16-17(8-14)26-12-25-16)22-4-6-23(7-5-22)18-19-9-15(10-20-18)21-11-24/h2-3,8-11,13H,4-7,12H2,1H3,(H,21,24).
What are the key properties of N-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]formamide?
N-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]formamide has a molecular weight of 355.40 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]formamide is sourced from PubChem (CID 166654969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).