N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1-carboxamide

C22H24N6O3 — CID 11531856

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1-carboxamide
SMILESCc1cc(C2CCCN2C(=O)NCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C22H24N6O3/c1-15-11-17(26-21(25-15)27-10-8-23-13-27)18-3-2-9-28(18)22(29)24-7-6-16-4-5-19-20(12-16)31-14-30-19/h4-5,8,10-13,18H,2-3,6-7,9,14H2,1H3,(H,24,29)
InChIKeyZQGNSPWUEMSBGT-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.79
Rot. Bonds5

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1-carboxamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1-carboxamide (PubChem CID 11531856) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1-carboxamide
PubChem CID11531856
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1-carboxamide
SMILESCc1cc(C2CCCN2C(=O)NCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C22H24N6O3/c1-15-11-17(26-21(25-15)27-10-8-23-13-27)18-3-2-9-28(18)22(29)24-7-6-16-4-5-19-20(12-16)31-14-30-19/h4-5,8,10-13,18H,2-3,6-7,9,14H2,1H3,(H,24,29)
InChIKeyZQGNSPWUEMSBGT-UHFFFAOYSA-N
XLogP2.79
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1-carboxamide (CID 11531856) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1-carboxamide is Cc1cc(C2CCCN2C(=O)NCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1-carboxamide?
The InChIKey is ZQGNSPWUEMSBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-15-11-17(26-21(25-15)27-10-8-23-13-27)18-3-2-9-28(18)22(29)24-7-6-16-4-5-19-20(12-16)31-14-30-19/h4-5,8,10-13,18H,2-3,6-7,9,14H2,1H3,(H,24,29).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1-carboxamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1-carboxamide has a molecular weight of 420.47 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 11531856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).