1-(1,3-benzodioxol-5-yl)-3-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea

C23H17ClN4O4S — CID 46331936

About 1-(1,3-benzodioxol-5-yl)-3-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea

1-(1,3-benzodioxol-5-yl)-3-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea (PubChem CID 46331936) has the molecular formula C23H17ClN4O4S and a molecular weight of 480.93 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-3-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea
• PubChem CID: 46331936
• Molecular Formula: C23H17ClN4O4S
• Molecular Weight: 480.93 g/mol
• Exact Mass: 480.07
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-3-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea
• SMILES: O=C(Nc1ccc2c(c1)OCO2)Nc1ccccc1SCc1cc(=O)n2cc(Cl)ccc2n1
• InChI: InChI=1S/C23H17ClN4O4S/c24-14-5-8-21-25-16(10-22(29)28(21)11-14)12-33-20-4-2-1-3-17(20)27-23(30)26-15-6-7-18-19(9-15)32-13-31-18/h1-11H,12-13H2,(H2,26,27,30)
• InChIKey: LUHBXVKJZIGECR-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.93
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea (CID 46331936) is 1-(1,3-benzodioxol-5-yl)-3-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea is O=C(Nc1ccc2c(c1)OCO2)Nc1ccccc1SCc1cc(=O)n2cc(Cl)ccc2n1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea?

The InChIKey is LUHBXVKJZIGECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O4S/c24-14-5-8-21-25-16(10-22(29)28(21)11-14)12-33-20-4-2-1-3-17(20)27-23(30)26-15-6-7-18-19(9-15)32-13-31-18/h1-11H,12-13H2,(H2,26,27,30).

What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea?

1-(1,3-benzodioxol-5-yl)-3-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea has a molecular weight of 480.93 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-3-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea is sourced from PubChem (CID 46331936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).