1-pyrrolidin-1-ylsulfonyl-4-(4,5,6-trimethylpyrimidin-2-yl)-1,4-diazepane

C16H27N5O2S — CID 163318592

IUPAC1-pyrrolidin-1-ylsulfonyl-4-(4,5,6-trimethylpyrimidin-2-yl)-1,4-diazepane
SMILESCc1nc(N2CCCN(S(=O)(=O)N3CCCC3)CC2)nc(C)c1C
InChIInChI=1S/C16H27N5O2S/c1-13-14(2)17-16(18-15(13)3)19-7-6-10-21(12-11-19)24(22,23)20-8-4-5-9-20/h4-12H2,1-3H3
InChIKeyFFQXZVNXOYYTMK-UHFFFAOYSA-N
MW353.49 g/mol
LogP1.25
Rot. Bonds3

About 1-pyrrolidin-1-ylsulfonyl-4-(4,5,6-trimethylpyrimidin-2-yl)-1,4-diazepane

1-pyrrolidin-1-ylsulfonyl-4-(4,5,6-trimethylpyrimidin-2-yl)-1,4-diazepane (PubChem CID 163318592) has the molecular formula C16H27N5O2S and a molecular weight of 353.49 g/mol. Its IUPAC name is 1-pyrrolidin-1-ylsulfonyl-4-(4,5,6-trimethylpyrimidin-2-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-pyrrolidin-1-ylsulfonyl-4-(4,5,6-trimethylpyrimidin-2-yl)-1,4-diazepane
PubChem CID163318592
Molecular FormulaC16H27N5O2S
Molecular Weight353.49 g/mol
Exact Mass353.19
IUPAC Name1-pyrrolidin-1-ylsulfonyl-4-(4,5,6-trimethylpyrimidin-2-yl)-1,4-diazepane
SMILESCc1nc(N2CCCN(S(=O)(=O)N3CCCC3)CC2)nc(C)c1C
InChIInChI=1S/C16H27N5O2S/c1-13-14(2)17-16(18-15(13)3)19-7-6-10-21(12-11-19)24(22,23)20-8-4-5-9-20/h4-12H2,1-3H3
InChIKeyFFQXZVNXOYYTMK-UHFFFAOYSA-N
XLogP1.25
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-ylsulfonyl-4-(4,5,6-trimethylpyrimidin-2-yl)-1,4-diazepane?
The IUPAC name of 1-pyrrolidin-1-ylsulfonyl-4-(4,5,6-trimethylpyrimidin-2-yl)-1,4-diazepane (CID 163318592) is 1-pyrrolidin-1-ylsulfonyl-4-(4,5,6-trimethylpyrimidin-2-yl)-1,4-diazepane.
What is the SMILES notation for 1-pyrrolidin-1-ylsulfonyl-4-(4,5,6-trimethylpyrimidin-2-yl)-1,4-diazepane?
The canonical SMILES for 1-pyrrolidin-1-ylsulfonyl-4-(4,5,6-trimethylpyrimidin-2-yl)-1,4-diazepane is Cc1nc(N2CCCN(S(=O)(=O)N3CCCC3)CC2)nc(C)c1C.
What is the InChIKey of 1-pyrrolidin-1-ylsulfonyl-4-(4,5,6-trimethylpyrimidin-2-yl)-1,4-diazepane?
The InChIKey is FFQXZVNXOYYTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2S/c1-13-14(2)17-16(18-15(13)3)19-7-6-10-21(12-11-19)24(22,23)20-8-4-5-9-20/h4-12H2,1-3H3.
What are the key properties of 1-pyrrolidin-1-ylsulfonyl-4-(4,5,6-trimethylpyrimidin-2-yl)-1,4-diazepane?
1-pyrrolidin-1-ylsulfonyl-4-(4,5,6-trimethylpyrimidin-2-yl)-1,4-diazepane has a molecular weight of 353.49 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-ylsulfonyl-4-(4,5,6-trimethylpyrimidin-2-yl)-1,4-diazepane is sourced from PubChem (CID 163318592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).