N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide

C21H22ClN7O3 — CID 22488535

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide
SMILESO=C(CC1CNCCN1c1cc(Cl)nc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H22ClN7O3/c22-18-9-19(27-21(26-18)28-5-3-24-12-28)29-6-4-23-11-15(29)8-20(30)25-10-14-1-2-16-17(7-14)32-13-31-16/h1-3,5,7,9,12,15,23H,4,6,8,10-11,13H2,(H,25,30)
InChIKeyQYLNRQYDJBVTSP-UHFFFAOYSA-N
MW455.91 g/mol
LogP1.53
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide (PubChem CID 22488535) has the molecular formula C21H22ClN7O3 and a molecular weight of 455.91 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide
PubChem CID22488535
Molecular FormulaC21H22ClN7O3
Molecular Weight455.91 g/mol
Exact Mass455.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide
SMILESO=C(CC1CNCCN1c1cc(Cl)nc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H22ClN7O3/c22-18-9-19(27-21(26-18)28-5-3-24-12-28)29-6-4-23-11-15(29)8-20(30)25-10-14-1-2-16-17(7-14)32-13-31-16/h1-3,5,7,9,12,15,23H,4,6,8,10-11,13H2,(H,25,30)
InChIKeyQYLNRQYDJBVTSP-UHFFFAOYSA-N
XLogP1.53
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.91
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide (CID 22488535) is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide is O=C(CC1CNCCN1c1cc(Cl)nc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide?
The InChIKey is QYLNRQYDJBVTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7O3/c22-18-9-19(27-21(26-18)28-5-3-24-12-28)29-6-4-23-11-15(29)8-20(30)25-10-14-1-2-16-17(7-14)32-13-31-16/h1-3,5,7,9,12,15,23H,4,6,8,10-11,13H2,(H,25,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide has a molecular weight of 455.91 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide is sourced from PubChem (CID 22488535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).