4-(4-methylsulfonylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

C13H21N5O2S — CID 56889018

IUPAC4-(4-methylsulfonylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESCS(=O)(=O)N1CCN(c2ncnc3c2CCNCC3)CC1
InChIInChI=1S/C13H21N5O2S/c1-21(19,20)18-8-6-17(7-9-18)13-11-2-4-14-5-3-12(11)15-10-16-13/h10,14H,2-9H2,1H3
InChIKeyYARLNXKNSOCIGR-UHFFFAOYSA-N
MW311.41 g/mol
LogP-0.75
Rot. Bonds2

About 4-(4-methylsulfonylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

4-(4-methylsulfonylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (PubChem CID 56889018) has the molecular formula C13H21N5O2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 4-(4-methylsulfonylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name4-(4-methylsulfonylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
PubChem CID56889018
Molecular FormulaC13H21N5O2S
Molecular Weight311.41 g/mol
Exact Mass311.14
IUPAC Name4-(4-methylsulfonylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESCS(=O)(=O)N1CCN(c2ncnc3c2CCNCC3)CC1
InChIInChI=1S/C13H21N5O2S/c1-21(19,20)18-8-6-17(7-9-18)13-11-2-4-14-5-3-12(11)15-10-16-13/h10,14H,2-9H2,1H3
InChIKeyYARLNXKNSOCIGR-UHFFFAOYSA-N
XLogP-0.75
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The IUPAC name of 4-(4-methylsulfonylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (CID 56889018) is 4-(4-methylsulfonylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 4-(4-methylsulfonylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The canonical SMILES for 4-(4-methylsulfonylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is CS(=O)(=O)N1CCN(c2ncnc3c2CCNCC3)CC1.
What is the InChIKey of 4-(4-methylsulfonylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The InChIKey is YARLNXKNSOCIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2S/c1-21(19,20)18-8-6-17(7-9-18)13-11-2-4-14-5-3-12(11)15-10-16-13/h10,14H,2-9H2,1H3.
What are the key properties of 4-(4-methylsulfonylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
4-(4-methylsulfonylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine has a molecular weight of 311.41 g/mol, XLogP of -0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 56889018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).