4-(acetyl)-N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-2-piperazineacetamide

C23H25N7O4 — CID 16115898

IUPAC2-[4-acetyl-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
SMILESCC(=O)N1CCN(C(C1)CC(=O)NCC2=CC3=C(C=C2)OCO3)C4=NC(=NC=C4)N5C=CN=C5
InChIInChI=1S/C23H25N7O4/c1-16(31)28-8-9-30(21-4-5-25-23(27-21)29-7-6-24-14-29)18(13-28)11-22(32)26-12-17-2-3-19-20(10-17)34-15-33-19/h2-7,10,14,18H,8-9,11-13,15H2,1H3,(H,26,32)
InChIKeyHJZJKRIOLQAAGX-UHFFFAOYSA-N
MW463.50 g/mol
LogP0.60
Rot. Bonds6

About 4-(acetyl)-N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-2-piperazineacetamide

4-(acetyl)-N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-2-piperazineacetamide (PubChem CID 16115898) has the molecular formula C23H25N7O4 and a molecular weight of 463.50 g/mol. Its IUPAC name is 2-[4-acetyl-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide.

Molecular Properties

Compound Name4-(acetyl)-N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-2-piperazineacetamide
PubChem CID16115898
Molecular FormulaC23H25N7O4
Molecular Weight463.50 g/mol
Exact Mass463.20
IUPAC Name2-[4-acetyl-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
SMILESCC(=O)N1CCN(C(C1)CC(=O)NCC2=CC3=C(C=C2)OCO3)C4=NC(=NC=C4)N5C=CN=C5
InChIInChI=1S/C23H25N7O4/c1-16(31)28-8-9-30(21-4-5-25-23(27-21)29-7-6-24-14-29)18(13-28)11-22(32)26-12-17-2-3-19-20(10-17)34-15-33-19/h2-7,10,14,18H,8-9,11-13,15H2,1H3,(H,26,32)
InChIKeyHJZJKRIOLQAAGX-UHFFFAOYSA-N
XLogP0.60
TPSA115.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity727

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Piribedil
CID 4850
Piribedil Hydrochloride
CID 3038520
N-(2-(1,3-Benzodioxol-5-YL)ethyl)-1-(2-(1H-imidazol-1-YL)-6-methylpyrimidin-4-YL)-D-prolinamide
CID 16115747
2-(1,3-benzodioxol-5-yl)-N-(3-pyridinylmethyl)-4-pyrimidinamine
CID 3234998
3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester
CID 10390369
methyl (3S)-3-{2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl}-4-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 16116169
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-2-piperazineacetamide
CID 16114993
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-(6-fluoropyridin-2-yl)-2-piperazineacetamide
CID 16115113
Ethyl 2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]acetate
CID 16115114
2-((R)-1-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)pyrrolidin-2-yl)-N-(benzo[d][1,3]dioxol-5-ylmethyl)acetamide
CID 16115745
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide
CID 16115899
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-methyl-2-piperazineacetamide
CID 16115900

Frequently Asked Questions

What is the IUPAC name of 4-(acetyl)-N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-2-piperazineacetamide?
The IUPAC name of 4-(acetyl)-N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-2-piperazineacetamide (CID 16115898) is 2-[4-acetyl-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide.
What is the SMILES notation for 4-(acetyl)-N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-2-piperazineacetamide?
The canonical SMILES for 4-(acetyl)-N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-2-piperazineacetamide is CC(=O)N1CCN(C(C1)CC(=O)NCC2=CC3=C(C=C2)OCO3)C4=NC(=NC=C4)N5C=CN=C5.
What is the InChIKey of 4-(acetyl)-N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-2-piperazineacetamide?
The InChIKey is HJZJKRIOLQAAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O4/c1-16(31)28-8-9-30(21-4-5-25-23(27-21)29-7-6-24-14-29)18(13-28)11-22(32)26-12-17-2-3-19-20(10-17)34-15-33-19/h2-7,10,14,18H,8-9,11-13,15H2,1H3,(H,26,32).
What are the key properties of 4-(acetyl)-N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-2-piperazineacetamide?
4-(acetyl)-N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-2-piperazineacetamide has a molecular weight of 463.50 g/mol, XLogP of 0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(acetyl)-N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-2-piperazineacetamide is sourced from PubChem (CID 16115898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).