4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-methoxy-2-methylpyrimidine

C19H24N4O5S — CID 122332455

IUPAC4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-methoxy-2-methylpyrimidine
SMILESCOc1cc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)nc(C)n1
InChIInChI=1S/C19H24N4O5S/c1-14-20-18(13-19(21-14)26-2)22-6-8-23(9-7-22)29(24,25)15-4-5-16-17(12-15)28-11-3-10-27-16/h4-5,12-13H,3,6-11H2,1-2H3
InChIKeySUJAMXPPIVGNNF-UHFFFAOYSA-N
MW420.49 g/mol
LogP1.47
Rot. Bonds4

About 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-methoxy-2-methylpyrimidine

4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-methoxy-2-methylpyrimidine (PubChem CID 122332455) has the molecular formula C19H24N4O5S and a molecular weight of 420.49 g/mol. Its IUPAC name is 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-methoxy-2-methylpyrimidine.

Molecular Properties

Compound Name4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-methoxy-2-methylpyrimidine
PubChem CID122332455
Molecular FormulaC19H24N4O5S
Molecular Weight420.49 g/mol
Exact Mass420.15
IUPAC Name4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-methoxy-2-methylpyrimidine
SMILESCOc1cc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)nc(C)n1
InChIInChI=1S/C19H24N4O5S/c1-14-20-18(13-19(21-14)26-2)22-6-8-23(9-7-22)29(24,25)15-4-5-16-17(12-15)28-11-3-10-27-16/h4-5,12-13H,3,6-11H2,1-2H3
InChIKeySUJAMXPPIVGNNF-UHFFFAOYSA-N
XLogP1.47
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-methoxy-2-methylpyrimidine with MolForge

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Related Compounds

4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2,6-dimethoxypyrimidine
CID 42154871
4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-methyl-6-pyrrol-1-ylpyrimidine
CID 122342549
4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine
CID 122337885
4-methoxy-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-methylpyrimidine
CID 42473791
6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N,N,2-trimethylpyrimidin-4-amine
CID 50748470
4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-6-methoxy-2-methylpyrimidine
CID 121035192
3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyridazine
CID 122336539
4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-piperidin-1-ylpyrimidine
CID 122343154
1-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-3-yl]azepane
CID 122335094
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-pyridin-2-ylpiperazine
CID 55346773
4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
CID 122343946
6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridine-2-carbonitrile
CID 167905434

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-methoxy-2-methylpyrimidine?
The IUPAC name of 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-methoxy-2-methylpyrimidine (CID 122332455) is 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-methoxy-2-methylpyrimidine.
What is the SMILES notation for 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-methoxy-2-methylpyrimidine?
The canonical SMILES for 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-methoxy-2-methylpyrimidine is COc1cc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)nc(C)n1.
What is the InChIKey of 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-methoxy-2-methylpyrimidine?
The InChIKey is SUJAMXPPIVGNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5S/c1-14-20-18(13-19(21-14)26-2)22-6-8-23(9-7-22)29(24,25)15-4-5-16-17(12-15)28-11-3-10-27-16/h4-5,12-13H,3,6-11H2,1-2H3.
What are the key properties of 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-methoxy-2-methylpyrimidine?
4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-methoxy-2-methylpyrimidine has a molecular weight of 420.49 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-methoxy-2-methylpyrimidine is sourced from PubChem (CID 122332455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).