methyl 4-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate

C24H19ClN4O4S — CID 46331929

IUPACmethyl 4-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Nc2ccccc2SCc2cc(=O)n3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C24H19ClN4O4S/c1-33-23(31)15-6-9-17(10-7-15)27-24(32)28-19-4-2-3-5-20(19)34-14-18-12-22(30)29-13-16(25)8-11-21(29)26-18/h2-13H,14H2,1H3,(H2,27,28,32)
InChIKeyBSRLDUKDJAYZGN-UHFFFAOYSA-N
MW494.96 g/mol
LogP5.07
Rot. Bonds6

About methyl 4-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate

methyl 4-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate (PubChem CID 46331929) has the molecular formula C24H19ClN4O4S and a molecular weight of 494.96 g/mol. Its IUPAC name is methyl 4-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate
PubChem CID46331929
Molecular FormulaC24H19ClN4O4S
Molecular Weight494.96 g/mol
Exact Mass494.08
IUPAC Namemethyl 4-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Nc2ccccc2SCc2cc(=O)n3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C24H19ClN4O4S/c1-33-23(31)15-6-9-17(10-7-15)27-24(32)28-19-4-2-3-5-20(19)34-14-18-12-22(30)29-13-16(25)8-11-21(29)26-18/h2-13H,14H2,1H3,(H2,27,28,32)
InChIKeyBSRLDUKDJAYZGN-UHFFFAOYSA-N
XLogP5.07
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.96
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate with MolForge

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Related Compounds

methyl 2-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate
CID 46331918
1-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3-(2,5-dimethylphenyl)urea
CID 46331919
1-(1,3-benzodioxol-5-yl)-3-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea
CID 46331936
N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-2-ethylbutanamide
CID 46331734
N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-2-methoxybenzamide
CID 46331743
1-(4-fluorophenyl)-3-[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea
CID 46331968
ethyl 2-[4-[[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]phenyl]acetate
CID 46331957
1-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3-phenylurea
CID 46331981
1-(2-methylphenyl)-3-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea
CID 46331989
2-[(2-aminophenyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 43248886
1-(3-chloro-4-fluorophenyl)-3-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea
CID 50798666
1-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]-3-(2-methylphenyl)urea
CID 46356697

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate?
The IUPAC name of methyl 4-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate (CID 46331929) is methyl 4-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate?
The canonical SMILES for methyl 4-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate is COC(=O)c1ccc(NC(=O)Nc2ccccc2SCc2cc(=O)n3cc(Cl)ccc3n2)cc1.
What is the InChIKey of methyl 4-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate?
The InChIKey is BSRLDUKDJAYZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O4S/c1-33-23(31)15-6-9-17(10-7-15)27-24(32)28-19-4-2-3-5-20(19)34-14-18-12-22(30)29-13-16(25)8-11-21(29)26-18/h2-13H,14H2,1H3,(H2,27,28,32).
What are the key properties of methyl 4-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate?
methyl 4-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate has a molecular weight of 494.96 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 46331929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).