N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]acetamide

C22H24N6O3 — CID 11582528

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]acetamide
SMILESCc1cc(C2CCCN2CC(=O)NCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C22H24N6O3/c1-15-9-17(26-22(25-15)28-8-6-23-13-28)18-3-2-7-27(18)12-21(29)24-11-16-4-5-19-20(10-16)31-14-30-19/h4-6,8-10,13,18H,2-3,7,11-12,14H2,1H3,(H,24,29)
InChIKeyFAKQTIPQOZECBR-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.15
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]acetamide (PubChem CID 11582528) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]acetamide
PubChem CID11582528
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]acetamide
SMILESCc1cc(C2CCCN2CC(=O)NCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C22H24N6O3/c1-15-9-17(26-22(25-15)28-8-6-23-13-28)18-3-2-7-27(18)12-21(29)24-11-16-4-5-19-20(10-16)31-14-30-19/h4-6,8-10,13,18H,2-3,7,11-12,14H2,1H3,(H,24,29)
InChIKeyFAKQTIPQOZECBR-UHFFFAOYSA-N
XLogP2.15
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]acetamide (CID 11582528) is N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]acetamide is Cc1cc(C2CCCN2CC(=O)NCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]acetamide?
The InChIKey is FAKQTIPQOZECBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-15-9-17(26-22(25-15)28-8-6-23-13-28)18-3-2-7-27(18)12-21(29)24-11-16-4-5-19-20(10-16)31-14-30-19/h4-6,8-10,13,18H,2-3,7,11-12,14H2,1H3,(H,24,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]acetamide has a molecular weight of 420.47 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 11582528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).