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

C28H25Cl2N11O3 — CID 22488204

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[1,4-bis(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide
SMILESO=C(CC1CN(c2cc(Cl)nc(-n3ccnc3)n2)CCN1c1cc(Cl)nc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C28H25Cl2N11O3/c29-22-11-24(36-27(34-22)39-5-3-31-15-39)38-7-8-41(25-12-23(30)35-28(37-25)40-6-4-32-16-40)19(14-38)10-26(42)33-13-18-1-2-20-21(9-18)44-17-43-20/h1-6,9,11-12,15-16,19H,7-8,10,13-14,17H2,(H,33,42)
InChIKeyMMYCWZRBBGTBKO-UHFFFAOYSA-N
MW634.49 g/mol
LogP3.08
Rot. Bonds8

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[1,4-bis(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide (PubChem CID 22488204) has the molecular formula C28H25Cl2N11O3 and a molecular weight of 634.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[1,4-bis(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1,4-bis(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide
PubChem CID22488204
Molecular FormulaC28H25Cl2N11O3
Molecular Weight634.49 g/mol
Exact Mass633.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1,4-bis(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide
SMILESO=C(CC1CN(c2cc(Cl)nc(-n3ccnc3)n2)CCN1c1cc(Cl)nc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C28H25Cl2N11O3/c29-22-11-24(36-27(34-22)39-5-3-31-15-39)38-7-8-41(25-12-23(30)35-28(37-25)40-6-4-32-16-40)19(14-38)10-26(42)33-13-18-1-2-20-21(9-18)44-17-43-20/h1-6,9,11-12,15-16,19H,7-8,10,13-14,17H2,(H,33,42)
InChIKeyMMYCWZRBBGTBKO-UHFFFAOYSA-N
XLogP3.08
TPSA141.24 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.49
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1,4-bis(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1,4-bis(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide (CID 22488204) is N-(1,3-benzodioxol-5-ylmethyl)-2-[1,4-bis(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-[1,4-bis(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[1,4-bis(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide is O=C(CC1CN(c2cc(Cl)nc(-n3ccnc3)n2)CCN1c1cc(Cl)nc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[1,4-bis(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide?
The InChIKey is MMYCWZRBBGTBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N11O3/c29-22-11-24(36-27(34-22)39-5-3-31-15-39)38-7-8-41(25-12-23(30)35-28(37-25)40-6-4-32-16-40)19(14-38)10-26(42)33-13-18-1-2-20-21(9-18)44-17-43-20/h1-6,9,11-12,15-16,19H,7-8,10,13-14,17H2,(H,33,42).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[1,4-bis(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[1,4-bis(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide has a molecular weight of 634.49 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[1,4-bis(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide is sourced from PubChem (CID 22488204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).