3-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one bromide

C17H21BrN4OS — CID 118280388

IUPAC3-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one bromide
SMILESCCc1cc2c(=O)n(CC[n+]3ccc(N(C)C)cc3)cnc2s1.[Br-]
InChIInChI=1S/C17H21N4OS.BrH/c1-4-14-11-15-16(23-14)18-12-21(17(15)22)10-9-20-7-5-13(6-8-20)19(2)3;/h5-8,11-12H,4,9-10H2,1-3H3;1H/q+1;/p-1
InChIKeyDKPZVFCANQCAFO-UHFFFAOYSA-M
MW409.35 g/mol
LogP-0.92
Rot. Bonds5

About 3-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one bromide

3-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one bromide (PubChem CID 118280388) has the molecular formula C17H21BrN4OS and a molecular weight of 409.35 g/mol. Its IUPAC name is 3-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one bromide.

Molecular Properties

Compound Name3-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one bromide
PubChem CID118280388
Molecular FormulaC17H21BrN4OS
Molecular Weight409.35 g/mol
Exact Mass408.06
IUPAC Name3-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one bromide
SMILESCCc1cc2c(=O)n(CC[n+]3ccc(N(C)C)cc3)cnc2s1.[Br-]
InChIInChI=1S/C17H21N4OS.BrH/c1-4-14-11-15-16(23-14)18-12-21(17(15)22)10-9-20-7-5-13(6-8-20)19(2)3;/h5-8,11-12H,4,9-10H2,1-3H3;1H/q+1;/p-1
InChIKeyDKPZVFCANQCAFO-UHFFFAOYSA-M
XLogP-0.92
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 5-0.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one bromide?
The IUPAC name of 3-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one bromide (CID 118280388) is 3-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one bromide.
What is the SMILES notation for 3-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one bromide?
The canonical SMILES for 3-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one bromide is CCc1cc2c(=O)n(CC[n+]3ccc(N(C)C)cc3)cnc2s1.[Br-].
What is the InChIKey of 3-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one bromide?
The InChIKey is DKPZVFCANQCAFO-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H21N4OS.BrH/c1-4-14-11-15-16(23-14)18-12-21(17(15)22)10-9-20-7-5-13(6-8-20)19(2)3;/h5-8,11-12H,4,9-10H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one bromide?
3-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one bromide has a molecular weight of 409.35 g/mol, XLogP of -0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one bromide is sourced from PubChem (CID 118280388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).