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

C22H18N4O2S — CID 46331981

IUPAC1-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccccc1SCc1cc(=O)n2ccccc2n1
InChIInChI=1S/C22H18N4O2S/c27-21-14-17(23-20-12-6-7-13-26(20)21)15-29-19-11-5-4-10-18(19)25-22(28)24-16-8-2-1-3-9-16/h1-14H,15H2,(H2,24,25,28)
InChIKeyOSHJHQIWFSJKPX-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.63
Rot. Bonds5

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

1-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3-phenylurea (PubChem CID 46331981) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is 1-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3-phenylurea
PubChem CID46331981
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC Name1-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccccc1SCc1cc(=O)n2ccccc2n1
InChIInChI=1S/C22H18N4O2S/c27-21-14-17(23-20-12-6-7-13-26(20)21)15-29-19-11-5-4-10-18(19)25-22(28)24-16-8-2-1-3-9-16/h1-14H,15H2,(H2,24,25,28)
InChIKeyOSHJHQIWFSJKPX-UHFFFAOYSA-N
XLogP4.63
TPSA75.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methylphenyl)-3-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea
CID 46331989
2-ethyl-N-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]butanamide
CID 46331830
ethyl 2-[[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate
CID 46331995
1-(4-fluorophenyl)-3-[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea
CID 46331968
N-[4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]acetamide
CID 51216871
1-(2-methoxyphenyl)-3-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea
CID 46331970
methyl 4-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate
CID 46331929
1-(2-ethoxyphenyl)-3-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea
CID 46331971
ethyl 2-[4-[[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]phenyl]acetate
CID 46331957
1-(1,3-benzodioxol-5-yl)-3-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea
CID 46331936
1-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3-(2,5-dimethylphenyl)urea
CID 46331919
1-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 50802373

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3-phenylurea?
The IUPAC name of 1-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3-phenylurea (CID 46331981) is 1-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccccc1SCc1cc(=O)n2ccccc2n1.
What is the InChIKey of 1-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3-phenylurea?
The InChIKey is OSHJHQIWFSJKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S/c27-21-14-17(23-20-12-6-7-13-26(20)21)15-29-19-11-5-4-10-18(19)25-22(28)24-16-8-2-1-3-9-16/h1-14H,15H2,(H2,24,25,28).
What are the key properties of 1-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3-phenylurea?
1-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3-phenylurea has a molecular weight of 402.48 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3-phenylurea is sourced from PubChem (CID 46331981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).