2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile

C20H21N5O3 — CID 110613115

IUPAC2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(N2CCN(C(=O)Cc3ccc4c(c3)OCCO4)CC2)n1
InChIInChI=1S/C20H21N5O3/c1-14-10-16(13-21)23-20(22-14)25-6-4-24(5-7-25)19(26)12-15-2-3-17-18(11-15)28-9-8-27-17/h2-3,10-11H,4-9,12H2,1H3
InChIKeyRVKUCYOAZLHWAD-UHFFFAOYSA-N
MW379.42 g/mol
LogP1.32
Rot. Bonds3

About 2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile

2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile (PubChem CID 110613115) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
PubChem CID110613115
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(N2CCN(C(=O)Cc3ccc4c(c3)OCCO4)CC2)n1
InChIInChI=1S/C20H21N5O3/c1-14-10-16(13-21)23-20(22-14)25-6-4-24(5-7-25)19(26)12-15-2-3-17-18(11-15)28-9-8-27-17/h2-3,10-11H,4-9,12H2,1H3
InChIKeyRVKUCYOAZLHWAD-UHFFFAOYSA-N
XLogP1.32
TPSA91.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile with MolForge

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Related Compounds

2-[4-[4-(3,4-dimethylphenyl)butanoyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110426654
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
CID 30147853
1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]piperazin-1-yl]propan-1-one
CID 110799872
N-[3-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropyl]acetamide
CID 110426660
methyl 4-(4-cyano-6-methylpyrimidin-2-yl)piperazine-1-carboxylate
CID 110404220
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 30147887
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 9336093
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110404182
1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112915089
2-[4-[2-(dimethylamino)-2-phenylacetyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110613117
6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174732
2-(4-chlorophenyl)-1-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 121031971

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile?
The IUPAC name of 2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile (CID 110613115) is 2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile?
The canonical SMILES for 2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile is Cc1cc(C#N)nc(N2CCN(C(=O)Cc3ccc4c(c3)OCCO4)CC2)n1.
What is the InChIKey of 2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile?
The InChIKey is RVKUCYOAZLHWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-14-10-16(13-21)23-20(22-14)25-6-4-24(5-7-25)19(26)12-15-2-3-17-18(11-15)28-9-8-27-17/h2-3,10-11H,4-9,12H2,1H3.
What are the key properties of 2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile?
2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile has a molecular weight of 379.42 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile is sourced from PubChem (CID 110613115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).