N,1-bis(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2-carboxamide

C29H29N7O5 — CID 22488283

IUPACN,1-bis(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2-carboxamide
SMILESCc1cc(N2CCN(Cc3ccc4c(c3)OCO4)C(C(=O)NCc3ccc4c(c3)OCO4)C2)nc(-n2ccnc2)n1
InChIInChI=1S/C29H29N7O5/c1-19-10-27(33-29(32-19)36-7-6-30-16-36)35-9-8-34(14-21-3-5-24-26(12-21)41-18-39-24)22(15-35)28(37)31-13-20-2-4-23-25(11-20)40-17-38-23/h2-7,10-12,16,22H,8-9,13-15,17-18H2,1H3,(H,31,37)
InChIKeyZLLRRBYXLDHTER-UHFFFAOYSA-N
MW555.60 g/mol
LogP2.44
Rot. Bonds7

About N,1-bis(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2-carboxamide

N,1-bis(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2-carboxamide (PubChem CID 22488283) has the molecular formula C29H29N7O5 and a molecular weight of 555.60 g/mol. Its IUPAC name is N,1-bis(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2-carboxamide.

Molecular Properties

Compound NameN,1-bis(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2-carboxamide
PubChem CID22488283
Molecular FormulaC29H29N7O5
Molecular Weight555.60 g/mol
Exact Mass555.22
IUPAC NameN,1-bis(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2-carboxamide
SMILESCc1cc(N2CCN(Cc3ccc4c(c3)OCO4)C(C(=O)NCc3ccc4c(c3)OCO4)C2)nc(-n2ccnc2)n1
InChIInChI=1S/C29H29N7O5/c1-19-10-27(33-29(32-19)36-7-6-30-16-36)35-9-8-34(14-21-3-5-24-26(12-21)41-18-39-24)22(15-35)28(37)31-13-20-2-4-23-25(11-20)40-17-38-23/h2-7,10-12,16,22H,8-9,13-15,17-18H2,1H3,(H,31,37)
InChIKeyZLLRRBYXLDHTER-UHFFFAOYSA-N
XLogP2.44
TPSA116.10 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.60
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N'-(2-phenylcyclopropyl)piperazine-2-carbohydrazide
CID 22488475
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 58654498
benzyl 2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22488287
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-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)morpholine-2-carboxamide
CID 22488699
1-(benzenesulfonyl)-2-N'-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2,2-dicarboxamide
CID 174354937
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-benzyl-4-(2-imidazol-1-yl-5-methylpyrimidin-4-yl)piperazin-2-yl]acetamide
CID 22487764
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
2-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide
CID 22487617
4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-N-cyclohexyl-2-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1,2-dicarboxamide
CID 22488796
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide
CID 22487804
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpiperazin-2-yl]acetamide
CID 22488841

Frequently Asked Questions

What is the IUPAC name of N,1-bis(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2-carboxamide?
The IUPAC name of N,1-bis(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2-carboxamide (CID 22488283) is N,1-bis(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2-carboxamide.
What is the SMILES notation for N,1-bis(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2-carboxamide?
The canonical SMILES for N,1-bis(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2-carboxamide is Cc1cc(N2CCN(Cc3ccc4c(c3)OCO4)C(C(=O)NCc3ccc4c(c3)OCO4)C2)nc(-n2ccnc2)n1.
What is the InChIKey of N,1-bis(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2-carboxamide?
The InChIKey is ZLLRRBYXLDHTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O5/c1-19-10-27(33-29(32-19)36-7-6-30-16-36)35-9-8-34(14-21-3-5-24-26(12-21)41-18-39-24)22(15-35)28(37)31-13-20-2-4-23-25(11-20)40-17-38-23/h2-7,10-12,16,22H,8-9,13-15,17-18H2,1H3,(H,31,37).
What are the key properties of N,1-bis(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2-carboxamide?
N,1-bis(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2-carboxamide has a molecular weight of 555.60 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-bis(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2-carboxamide is sourced from PubChem (CID 22488283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).