5-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-pyrimidine-2,4-dione

C15H19N5O4S — CID 46976850

IUPAC5-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(S(=O)(=O)N2CCCN(Cc3ccccn3)CC2)c(=O)[nH]1
InChIInChI=1S/C15H19N5O4S/c21-14-13(10-17-15(22)18-14)25(23,24)20-7-3-6-19(8-9-20)11-12-4-1-2-5-16-12/h1-2,4-5,10H,3,6-9,11H2,(H2,17,18,21,22)
InChIKeyULDUPMPYNKMGPL-UHFFFAOYSA-N
MW365.42 g/mol
LogP-0.65
Rot. Bonds4

About 5-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-pyrimidine-2,4-dione

5-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-pyrimidine-2,4-dione (PubChem CID 46976850) has the molecular formula C15H19N5O4S and a molecular weight of 365.42 g/mol. Its IUPAC name is 5-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-pyrimidine-2,4-dione
PubChem CID46976850
Molecular FormulaC15H19N5O4S
Molecular Weight365.42 g/mol
Exact Mass365.12
IUPAC Name5-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(S(=O)(=O)N2CCCN(Cc3ccccn3)CC2)c(=O)[nH]1
InChIInChI=1S/C15H19N5O4S/c21-14-13(10-17-15(22)18-14)25(23,24)20-7-3-6-19(8-9-20)11-12-4-1-2-5-16-12/h1-2,4-5,10H,3,6-9,11H2,(H2,17,18,21,22)
InChIKeyULDUPMPYNKMGPL-UHFFFAOYSA-N
XLogP-0.65
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-pyrimidine-2,4-dione (CID 46976850) is 5-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(S(=O)(=O)N2CCCN(Cc3ccccn3)CC2)c(=O)[nH]1.
What is the InChIKey of 5-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-pyrimidine-2,4-dione?
The InChIKey is ULDUPMPYNKMGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O4S/c21-14-13(10-17-15(22)18-14)25(23,24)20-7-3-6-19(8-9-20)11-12-4-1-2-5-16-12/h1-2,4-5,10H,3,6-9,11H2,(H2,17,18,21,22).
What are the key properties of 5-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-pyrimidine-2,4-dione?
5-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-pyrimidine-2,4-dione has a molecular weight of 365.42 g/mol, XLogP of -0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 46976850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).