6-chloro-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]thieno[3,2-d]pyrimidin-4-one;dihydrobromide

C14H18Br2ClN3O3S — CID 21279248

About 6-chloro-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]thieno[3,2-d]pyrimidin-4-one;dihydrobromide

6-chloro-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]thieno[3,2-d]pyrimidin-4-one;dihydrobromide (PubChem CID 21279248) has the molecular formula C14H18Br2ClN3O3S and a molecular weight of 503.64 g/mol. Its IUPAC name is 6-chloro-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]thieno[3,2-d]pyrimidin-4-one;dihydrobromide.

Molecular Properties

• Compound Name: 6-chloro-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]thieno[3,2-d]pyrimidin-4-one;dihydrobromide
• PubChem CID: 21279248
• Molecular Formula: C14H18Br2ClN3O3S
• Molecular Weight: 503.64 g/mol
• Exact Mass: 500.91
• IUPAC Name: 6-chloro-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]thieno[3,2-d]pyrimidin-4-one;dihydrobromide
• SMILES: Br.Br.O=C(CC1NCCCC1O)Cn1cnc2cc(Cl)sc2c1=O
• InChI: InChI=1S/C14H16ClN3O3S.2BrH/c15-12-5-10-13(22-12)14(21)18(7-17-10)6-8(19)4-9-11(20)2-1-3-16-9;;/h5,7,9,11,16,20H,1-4,6H2;2*1H
• InChIKey: FQHJLMSGRVZAAN-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]thieno[3,2-d]pyrimidin-4-one;dihydrobromide?

The IUPAC name of 6-chloro-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]thieno[3,2-d]pyrimidin-4-one;dihydrobromide (CID 21279248) is 6-chloro-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]thieno[3,2-d]pyrimidin-4-one;dihydrobromide.

What is the SMILES notation for 6-chloro-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]thieno[3,2-d]pyrimidin-4-one;dihydrobromide?

The canonical SMILES for 6-chloro-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]thieno[3,2-d]pyrimidin-4-one;dihydrobromide is Br.Br.O=C(CC1NCCCC1O)Cn1cnc2cc(Cl)sc2c1=O.

What is the InChIKey of 6-chloro-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]thieno[3,2-d]pyrimidin-4-one;dihydrobromide?

The InChIKey is FQHJLMSGRVZAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3S.2BrH/c15-12-5-10-13(22-12)14(21)18(7-17-10)6-8(19)4-9-11(20)2-1-3-16-9;;/h5,7,9,11,16,20H,1-4,6H2;2*1H.

What are the key properties of 6-chloro-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]thieno[3,2-d]pyrimidin-4-one;dihydrobromide?

6-chloro-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]thieno[3,2-d]pyrimidin-4-one;dihydrobromide has a molecular weight of 503.64 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]thieno[3,2-d]pyrimidin-4-one;dihydrobromide is sourced from PubChem (CID 21279248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).