4-[[4-(4-ethyl-5-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]sulfonyl]morpholine

C16H27N5O3S — CID 126453582

IUPAC4-[[4-(4-ethyl-5-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]sulfonyl]morpholine
SMILESCCc1nc(N2CCCN(S(=O)(=O)N3CCOCC3)CC2)ncc1C
InChIInChI=1S/C16H27N5O3S/c1-3-15-14(2)13-17-16(18-15)19-5-4-6-20(8-7-19)25(22,23)21-9-11-24-12-10-21/h13H,3-12H2,1-2H3
InChIKeyXQFWCAHNANMCQB-UHFFFAOYSA-N
MW369.49 g/mol
LogP0.44
Rot. Bonds4

About 4-[[4-(4-ethyl-5-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]sulfonyl]morpholine

4-[[4-(4-ethyl-5-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]sulfonyl]morpholine (PubChem CID 126453582) has the molecular formula C16H27N5O3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 4-[[4-(4-ethyl-5-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]sulfonyl]morpholine.

Molecular Properties

Compound Name4-[[4-(4-ethyl-5-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]sulfonyl]morpholine
PubChem CID126453582
Molecular FormulaC16H27N5O3S
Molecular Weight369.49 g/mol
Exact Mass369.18
IUPAC Name4-[[4-(4-ethyl-5-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]sulfonyl]morpholine
SMILESCCc1nc(N2CCCN(S(=O)(=O)N3CCOCC3)CC2)ncc1C
InChIInChI=1S/C16H27N5O3S/c1-3-15-14(2)13-17-16(18-15)19-5-4-6-20(8-7-19)25(22,23)21-9-11-24-12-10-21/h13H,3-12H2,1-2H3
InChIKeyXQFWCAHNANMCQB-UHFFFAOYSA-N
XLogP0.44
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-ethyl-5-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]sulfonyl]morpholine?
The IUPAC name of 4-[[4-(4-ethyl-5-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]sulfonyl]morpholine (CID 126453582) is 4-[[4-(4-ethyl-5-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]sulfonyl]morpholine.
What is the SMILES notation for 4-[[4-(4-ethyl-5-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]sulfonyl]morpholine?
The canonical SMILES for 4-[[4-(4-ethyl-5-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]sulfonyl]morpholine is CCc1nc(N2CCCN(S(=O)(=O)N3CCOCC3)CC2)ncc1C.
What is the InChIKey of 4-[[4-(4-ethyl-5-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]sulfonyl]morpholine?
The InChIKey is XQFWCAHNANMCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O3S/c1-3-15-14(2)13-17-16(18-15)19-5-4-6-20(8-7-19)25(22,23)21-9-11-24-12-10-21/h13H,3-12H2,1-2H3.
What are the key properties of 4-[[4-(4-ethyl-5-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]sulfonyl]morpholine?
4-[[4-(4-ethyl-5-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]sulfonyl]morpholine has a molecular weight of 369.49 g/mol, XLogP of 0.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-ethyl-5-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]sulfonyl]morpholine is sourced from PubChem (CID 126453582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).