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

C27H26N4O4S — CID 46331957

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

ethyl 2-[4-[[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]phenyl]acetate (PubChem CID 46331957) has the molecular formula C27H26N4O4S and a molecular weight of 502.60 g/mol. Its IUPAC name is ethyl 2-[4-[[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]phenyl]acetate
• PubChem CID: 46331957
• Molecular Formula: C27H26N4O4S
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.17
• IUPAC Name: ethyl 2-[4-[[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(NC(=O)Nc2ccccc2SCc2cc(=O)n3cc(C)ccc3n2)cc1
• InChI: InChI=1S/C27H26N4O4S/c1-3-35-26(33)14-19-9-11-20(12-10-19)29-27(34)30-22-6-4-5-7-23(22)36-17-21-15-25(32)31-16-18(2)8-13-24(31)28-21/h4-13,15-16H,3,14,17H2,1-2H3,(H2,29,30,34)
• InChIKey: ZNNWUPYABWXQPO-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.60
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]phenyl]acetate?

The IUPAC name of ethyl 2-[4-[[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]phenyl]acetate (CID 46331957) is ethyl 2-[4-[[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]phenyl]acetate.

What is the SMILES notation for ethyl 2-[4-[[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]phenyl]acetate?

The canonical SMILES for ethyl 2-[4-[[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)Nc2ccccc2SCc2cc(=O)n3cc(C)ccc3n2)cc1.

What is the InChIKey of ethyl 2-[4-[[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]phenyl]acetate?

The InChIKey is ZNNWUPYABWXQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4S/c1-3-35-26(33)14-19-9-11-20(12-10-19)29-27(34)30-22-6-4-5-7-23(22)36-17-21-15-25(32)31-16-18(2)8-13-24(31)28-21/h4-13,15-16H,3,14,17H2,1-2H3,(H2,29,30,34).

What are the key properties of ethyl 2-[4-[[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]phenyl]acetate?

ethyl 2-[4-[[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]phenyl]acetate has a molecular weight of 502.60 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]phenyl]acetate is sourced from PubChem (CID 46331957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).