6-methyl-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]-1H-pyrimidine-2,4-dione

C16H18N4O5S — CID 98202626

IUPAC6-methyl-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C16H18N4O5S/c1-9-14(15(22)18-16(23)17-9)26(24,25)19-6-10-5-11(8-19)12-3-2-4-13(21)20(12)7-10/h2-4,10-11H,5-8H2,1H3,(H2,17,18,22,23)/t10-,11-/m0/s1
InChIKeyJOCZWQKARZPYJF-QWRGUYRKSA-N
MW378.41 g/mol
LogP-0.66
Rot. Bonds2

About 6-methyl-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]-1H-pyrimidine-2,4-dione

6-methyl-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]-1H-pyrimidine-2,4-dione (PubChem CID 98202626) has the molecular formula C16H18N4O5S and a molecular weight of 378.41 g/mol. Its IUPAC name is 6-methyl-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-methyl-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]-1H-pyrimidine-2,4-dione
PubChem CID98202626
Molecular FormulaC16H18N4O5S
Molecular Weight378.41 g/mol
Exact Mass378.10
IUPAC Name6-methyl-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C16H18N4O5S/c1-9-14(15(22)18-16(23)17-9)26(24,25)19-6-10-5-11(8-19)12-3-2-4-13(21)20(12)7-10/h2-4,10-11H,5-8H2,1H3,(H2,17,18,22,23)/t10-,11-/m0/s1
InChIKeyJOCZWQKARZPYJF-QWRGUYRKSA-N
XLogP-0.66
TPSA125.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-methyl-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]-1H-pyrimidine-2,4-dione with MolForge

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Related Compounds

(1R,9R)-11-(2-aminophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 146130500
11-(4-nitrophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 23933966
(1S,9S)-11-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171363361
(1S,9S)-11-(5-bromo-2-methoxyphenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171363380
(1R,9S)-11-(111C)methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 10655771
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-6-methyl-1H-pyrimidine-2,4-dione
CID 22521113
2-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenoxy]acetamide
CID 171363350
(1S,9S)-11-[3-[hydroxy(oxido)amino]phenyl]sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163123091
4-fluoro-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]benzoic acid
CID 23798659
2-methyl-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]-4H-1,4-benzothiazin-3-one
CID 22550195
(2R)-2-methyl-6-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]-4H-1,4-benzothiazin-3-one
CID 124769982
3-methyl-N-[4-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide
CID 99977735

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-methyl-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]-1H-pyrimidine-2,4-dione (CID 98202626) is 6-methyl-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-methyl-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-methyl-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]-1H-pyrimidine-2,4-dione is Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of 6-methyl-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]-1H-pyrimidine-2,4-dione?
The InChIKey is JOCZWQKARZPYJF-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H18N4O5S/c1-9-14(15(22)18-16(23)17-9)26(24,25)19-6-10-5-11(8-19)12-3-2-4-13(21)20(12)7-10/h2-4,10-11H,5-8H2,1H3,(H2,17,18,22,23)/t10-,11-/m0/s1.
What are the key properties of 6-methyl-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]-1H-pyrimidine-2,4-dione?
6-methyl-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]-1H-pyrimidine-2,4-dione has a molecular weight of 378.41 g/mol, XLogP of -0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 98202626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).