N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxamide

C24H28N6O3 — CID 58654401

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxamide
SMILESCc1cc(C2C(C(=O)NCCc3ccc4c(c3)OCCO4)CCN2C)nc(-n2ccnc2)n1
InChIInChI=1S/C24H28N6O3/c1-16-13-19(28-24(27-16)30-10-8-25-15-30)22-18(6-9-29(22)2)23(31)26-7-5-17-3-4-20-21(14-17)33-12-11-32-20/h3-4,8,10,13-15,18,22H,5-7,9,11-12H2,1-2H3,(H,26,31)
InChIKeyLWMBTJQHQIKJDG-UHFFFAOYSA-N
MW448.53 g/mol
LogP2.09
Rot. Bonds6

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxamide

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxamide (PubChem CID 58654401) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxamide
PubChem CID58654401
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxamide
SMILESCc1cc(C2C(C(=O)NCCc3ccc4c(c3)OCCO4)CCN2C)nc(-n2ccnc2)n1
InChIInChI=1S/C24H28N6O3/c1-16-13-19(28-24(27-16)30-10-8-25-15-30)22-18(6-9-29(22)2)23(31)26-7-5-17-3-4-20-21(14-17)33-12-11-32-20/h3-4,8,10,13-15,18,22H,5-7,9,11-12H2,1-2H3,(H,26,31)
InChIKeyLWMBTJQHQIKJDG-UHFFFAOYSA-N
XLogP2.09
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxylate
CID 58654382
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
2-(1,3-benzodioxol-5-yl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]ethanamine
CID 11676127
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
methyl 3-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22488199
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]butanamide
CID 22487861
2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 68690148
2-(azepan-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetamide
CID 174422323
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide
CID 69419236
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(oxomethylidene)piperazine-2-carboxamide
CID 174424946
2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1,3-dicarboxylic acid
CID 69362782

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxamide (CID 58654401) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxamide is Cc1cc(C2C(C(=O)NCCc3ccc4c(c3)OCCO4)CCN2C)nc(-n2ccnc2)n1.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxamide?
The InChIKey is LWMBTJQHQIKJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-16-13-19(28-24(27-16)30-10-8-25-15-30)22-18(6-9-29(22)2)23(31)26-7-5-17-3-4-20-21(14-17)33-12-11-32-20/h3-4,8,10,13-15,18,22H,5-7,9,11-12H2,1-2H3,(H,26,31).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxamide has a molecular weight of 448.53 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 58654401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).