N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide

C20H21N7O3 — CID 56699420

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)N1CCN(c2cc(-n3ccnc3)ncn2)CC1
InChIInChI=1S/C20H21N7O3/c28-20(24-15-1-2-16-17(11-15)30-10-9-29-16)26-7-5-25(6-8-26)18-12-19(23-13-22-18)27-4-3-21-14-27/h1-4,11-14H,5-10H2,(H,24,28)
InChIKeyKYGNXCRYDVFJRE-UHFFFAOYSA-N
MW407.43 g/mol
LogP1.79
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 56699420) has the molecular formula C20H21N7O3 and a molecular weight of 407.43 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID56699420
Molecular FormulaC20H21N7O3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)N1CCN(c2cc(-n3ccnc3)ncn2)CC1
InChIInChI=1S/C20H21N7O3/c28-20(24-15-1-2-16-17(11-15)30-10-9-29-16)26-7-5-25(6-8-26)18-12-19(23-13-22-18)27-4-3-21-14-27/h1-4,11-14H,5-10H2,(H,24,28)
InChIKeyKYGNXCRYDVFJRE-UHFFFAOYSA-N
XLogP1.79
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 50748059
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-pyrazol-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 47000985
3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(6-imidazol-1-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide
CID 22560501
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(5-methyl-1,2-oxazol-3-yl)piperazine-1-carboxamide
CID 113114690
furan-3-yl-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122338270
1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858519
1-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 56700366
N-(4-fluorophenyl)-4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122341861
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide
CID 53170453
4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 56700336
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazine-1-carboxamide
CID 42111913
N-(1,3-benzodioxol-5-yl)-4-(6-morpholin-4-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122335144

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide (CID 56699420) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)N1CCN(c2cc(-n3ccnc3)ncn2)CC1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is KYGNXCRYDVFJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3/c28-20(24-15-1-2-16-17(11-15)30-10-9-29-16)26-7-5-25(6-8-26)18-12-19(23-13-22-18)27-4-3-21-14-27/h1-4,11-14H,5-10H2,(H,24,28).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 407.43 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 56699420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).