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

C24H21ClN4O2S — CID 46331919

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

1-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3-(2,5-dimethylphenyl)urea (PubChem CID 46331919) has the molecular formula C24H21ClN4O2S and a molecular weight of 464.98 g/mol. Its IUPAC name is 1-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3-(2,5-dimethylphenyl)urea.

Molecular Properties

• Compound Name: 1-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3-(2,5-dimethylphenyl)urea
• PubChem CID: 46331919
• Molecular Formula: C24H21ClN4O2S
• Molecular Weight: 464.98 g/mol
• Exact Mass: 464.11
• IUPAC Name: 1-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3-(2,5-dimethylphenyl)urea
• SMILES: Cc1ccc(C)c(NC(=O)Nc2ccccc2SCc2cc(=O)n3cc(Cl)ccc3n2)c1
• InChI: InChI=1S/C24H21ClN4O2S/c1-15-7-8-16(2)20(11-15)28-24(31)27-19-5-3-4-6-21(19)32-14-18-12-23(30)29-13-17(25)9-10-22(29)26-18/h3-13H,14H2,1-2H3,(H2,27,28,31)
• InChIKey: AJGNLWWPNCUYKT-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 75.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.98
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3-(2,5-dimethylphenyl)urea (CID 46331919) is 1-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3-(2,5-dimethylphenyl)urea.

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

The canonical SMILES for 1-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3-(2,5-dimethylphenyl)urea is Cc1ccc(C)c(NC(=O)Nc2ccccc2SCc2cc(=O)n3cc(Cl)ccc3n2)c1.

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

The InChIKey is AJGNLWWPNCUYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O2S/c1-15-7-8-16(2)20(11-15)28-24(31)27-19-5-3-4-6-21(19)32-14-18-12-23(30)29-13-17(25)9-10-22(29)26-18/h3-13H,14H2,1-2H3,(H2,27,28,31).

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

1-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3-(2,5-dimethylphenyl)urea has a molecular weight of 464.98 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3-(2,5-dimethylphenyl)urea is sourced from PubChem (CID 46331919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).