1-(2-methylphenyl)-3-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea

C23H20N4O2S — CID 46331989

IUPAC1-(2-methylphenyl)-3-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea
SMILESCc1ccccc1NC(=O)Nc1ccccc1SCc1cc(=O)n2ccccc2n1
InChIInChI=1S/C23H20N4O2S/c1-16-8-2-3-9-18(16)25-23(29)26-19-10-4-5-11-20(19)30-15-17-14-22(28)27-13-7-6-12-21(27)24-17/h2-14H,15H2,1H3,(H2,25,26,29)
InChIKeyAIEXBPUNONJIFD-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.94
Rot. Bonds5

About 1-(2-methylphenyl)-3-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea

1-(2-methylphenyl)-3-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea (PubChem CID 46331989) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea
PubChem CID46331989
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Name1-(2-methylphenyl)-3-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea
SMILESCc1ccccc1NC(=O)Nc1ccccc1SCc1cc(=O)n2ccccc2n1
InChIInChI=1S/C23H20N4O2S/c1-16-8-2-3-9-18(16)25-23(29)26-19-10-4-5-11-20(19)30-15-17-14-22(28)27-13-7-6-12-21(27)24-17/h2-14H,15H2,1H3,(H2,25,26,29)
InChIKeyAIEXBPUNONJIFD-UHFFFAOYSA-N
XLogP4.94
TPSA75.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea?
The IUPAC name of 1-(2-methylphenyl)-3-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea (CID 46331989) is 1-(2-methylphenyl)-3-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea.
What is the SMILES notation for 1-(2-methylphenyl)-3-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea?
The canonical SMILES for 1-(2-methylphenyl)-3-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea is Cc1ccccc1NC(=O)Nc1ccccc1SCc1cc(=O)n2ccccc2n1.
What is the InChIKey of 1-(2-methylphenyl)-3-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea?
The InChIKey is AIEXBPUNONJIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-16-8-2-3-9-18(16)25-23(29)26-19-10-4-5-11-20(19)30-15-17-14-22(28)27-13-7-6-12-21(27)24-17/h2-14H,15H2,1H3,(H2,25,26,29).
What are the key properties of 1-(2-methylphenyl)-3-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea?
1-(2-methylphenyl)-3-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea has a molecular weight of 416.51 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea is sourced from PubChem (CID 46331989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).