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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-(1,3-Benzodioxol-5-YL)ethyl)-1-(2-(1H-imidazol-1-YL)-6-methylpyrimidin-4-YL)-D-prolinamide
CID 16115747
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)-2,4-pyrimidinediamine
CID 11210285
methyl (3S)-3-{2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl}-4-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 16116169
2-Fluoro-8-[(6-Iodo-1,3-Benzodioxol-5-Yl)methyl]-9-[3-(Isopropylamino)propyl]-9h-Purin-6-Amine
CID 11562562
8-Benzo(1,3)Dioxol-,5-Ylmethyl-9-Butyl-2-Fluoro-9h-Purin-6-Ylamine
CID 448976
3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester
CID 10390369
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-2-piperazineacetamide
CID 16114993
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-(6-fluoropyridin-2-yl)-2-piperazineacetamide
CID 16115113
Ethyl 2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]acetate
CID 16115114
2-((R)-1-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)pyrrolidin-2-yl)-N-(benzo[d][1,3]dioxol-5-ylmethyl)acetamide
CID 16115745
4-(acetyl)-N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-2-piperazineacetamide
CID 16115898
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide
CID 16115899

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).