N-(1,3-benzodioxol-5-ylmethyl)-2-[1-benzyl-4-(2-imidazol-1-yl-5-methylpyrimidin-4-yl)piperazin-2-yl]acetamide

C29H31N7O3 — CID 22487764

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[1-benzyl-4-(2-imidazol-1-yl-5-methylpyrimidin-4-yl)piperazin-2-yl]acetamide
SMILESCc1cnc(-n2ccnc2)nc1N1CCN(Cc2ccccc2)C(CC(=O)NCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C29H31N7O3/c1-21-15-32-29(36-10-9-30-19-36)33-28(21)35-12-11-34(17-22-5-3-2-4-6-22)24(18-35)14-27(37)31-16-23-7-8-25-26(13-23)39-20-38-25/h2-10,13,15,19,24H,11-12,14,16-18,20H2,1H3,(H,31,37)
InChIKeyHRYQDKHABDIYJV-UHFFFAOYSA-N
MW525.61 g/mol
LogP3.10
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-2-[1-benzyl-4-(2-imidazol-1-yl-5-methylpyrimidin-4-yl)piperazin-2-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[1-benzyl-4-(2-imidazol-1-yl-5-methylpyrimidin-4-yl)piperazin-2-yl]acetamide (PubChem CID 22487764) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-benzyl-4-(2-imidazol-1-yl-5-methylpyrimidin-4-yl)piperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-benzyl-4-(2-imidazol-1-yl-5-methylpyrimidin-4-yl)piperazin-2-yl]acetamide
PubChem CID22487764
Molecular FormulaC29H31N7O3
Molecular Weight525.61 g/mol
Exact Mass525.25
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-benzyl-4-(2-imidazol-1-yl-5-methylpyrimidin-4-yl)piperazin-2-yl]acetamide
SMILESCc1cnc(-n2ccnc2)nc1N1CCN(Cc2ccccc2)C(CC(=O)NCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C29H31N7O3/c1-21-15-32-29(36-10-9-30-19-36)33-28(21)35-12-11-34(17-22-5-3-2-4-6-22)24(18-35)14-27(37)31-16-23-7-8-25-26(13-23)39-20-38-25/h2-10,13,15,19,24H,11-12,14,16-18,20H2,1H3,(H,31,37)
InChIKeyHRYQDKHABDIYJV-UHFFFAOYSA-N
XLogP3.10
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[1-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 22488321
N,1-bis(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2-carboxamide
CID 22488283
2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(2-phenoxyacetyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 22488591
2-[1-(4H-1,3-benzodioxin-6-ylmethyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 22488938
butan-2-yl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22488269
3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3,4-dichlorophenyl)-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 22488434
2-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(1,3-benzodioxol-5-yl)ethyl]acetamide
CID 22488608
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide
CID 22488239
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide
CID 22488911
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]acetamide
CID 22488957
2-[4-[(10-aminoanthracen-9-yl)methyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide;N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-[(10-nitroanthracen-9-yl)methyl]piperazin-2-yl]acetamide
CID 159369955
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(1,3-benzodioxol-5-ylmethyl)-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide
CID 174356255

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-benzyl-4-(2-imidazol-1-yl-5-methylpyrimidin-4-yl)piperazin-2-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-benzyl-4-(2-imidazol-1-yl-5-methylpyrimidin-4-yl)piperazin-2-yl]acetamide (CID 22487764) is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-benzyl-4-(2-imidazol-1-yl-5-methylpyrimidin-4-yl)piperazin-2-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-benzyl-4-(2-imidazol-1-yl-5-methylpyrimidin-4-yl)piperazin-2-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-benzyl-4-(2-imidazol-1-yl-5-methylpyrimidin-4-yl)piperazin-2-yl]acetamide is Cc1cnc(-n2ccnc2)nc1N1CCN(Cc2ccccc2)C(CC(=O)NCc2ccc3c(c2)OCO3)C1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-benzyl-4-(2-imidazol-1-yl-5-methylpyrimidin-4-yl)piperazin-2-yl]acetamide?
The InChIKey is HRYQDKHABDIYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3/c1-21-15-32-29(36-10-9-30-19-36)33-28(21)35-12-11-34(17-22-5-3-2-4-6-22)24(18-35)14-27(37)31-16-23-7-8-25-26(13-23)39-20-38-25/h2-10,13,15,19,24H,11-12,14,16-18,20H2,1H3,(H,31,37).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-benzyl-4-(2-imidazol-1-yl-5-methylpyrimidin-4-yl)piperazin-2-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-benzyl-4-(2-imidazol-1-yl-5-methylpyrimidin-4-yl)piperazin-2-yl]acetamide has a molecular weight of 525.61 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 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-benzyl-4-(2-imidazol-1-yl-5-methylpyrimidin-4-yl)piperazin-2-yl]acetamide is sourced from PubChem (CID 22487764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).