5-(benzenesulfonyl)-2-(dimethylamino)-1H-pyrimidin-6-one

C12H13N3O3S — CID 1488221

IUPAC5-(benzenesulfonyl)-2-(dimethylamino)-1H-pyrimidin-6-one
SMILESCN(C)c1ncc(S(=O)(=O)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C12H13N3O3S/c1-15(2)12-13-8-10(11(16)14-12)19(17,18)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,13,14,16)
InChIKeyBJBXCWARQOVLKZ-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.67
Rot. Bonds3

About 5-(benzenesulfonyl)-2-(dimethylamino)-1H-pyrimidin-6-one

5-(benzenesulfonyl)-2-(dimethylamino)-1H-pyrimidin-6-one (PubChem CID 1488221) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-2-(dimethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(benzenesulfonyl)-2-(dimethylamino)-1H-pyrimidin-6-one
PubChem CID1488221
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name5-(benzenesulfonyl)-2-(dimethylamino)-1H-pyrimidin-6-one
SMILESCN(C)c1ncc(S(=O)(=O)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C12H13N3O3S/c1-15(2)12-13-8-10(11(16)14-12)19(17,18)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,13,14,16)
InChIKeyBJBXCWARQOVLKZ-UHFFFAOYSA-N
XLogP0.67
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-2-(dimethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-(benzenesulfonyl)-2-(dimethylamino)-1H-pyrimidin-6-one (CID 1488221) is 5-(benzenesulfonyl)-2-(dimethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(benzenesulfonyl)-2-(dimethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(benzenesulfonyl)-2-(dimethylamino)-1H-pyrimidin-6-one is CN(C)c1ncc(S(=O)(=O)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 5-(benzenesulfonyl)-2-(dimethylamino)-1H-pyrimidin-6-one?
The InChIKey is BJBXCWARQOVLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-15(2)12-13-8-10(11(16)14-12)19(17,18)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,13,14,16).
What are the key properties of 5-(benzenesulfonyl)-2-(dimethylamino)-1H-pyrimidin-6-one?
5-(benzenesulfonyl)-2-(dimethylamino)-1H-pyrimidin-6-one has a molecular weight of 279.32 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-2-(dimethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 1488221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).