N-[2-benzylsulfanyl-5-(dibenzylamino)-1-ethyl-6-oxopyrimidin-4-yl]acetamide

C29H30N4O2S — CID 53388793

IUPACN-[2-benzylsulfanyl-5-(dibenzylamino)-1-ethyl-6-oxopyrimidin-4-yl]acetamide
SMILESCCn1c(SCc2ccccc2)nc(NC(C)=O)c(N(Cc2ccccc2)Cc2ccccc2)c1=O
InChIInChI=1S/C29H30N4O2S/c1-3-33-28(35)26(27(30-22(2)34)31-29(33)36-21-25-17-11-6-12-18-25)32(19-23-13-7-4-8-14-23)20-24-15-9-5-10-16-24/h4-18H,3,19-21H2,1-2H3,(H,30,34)
InChIKeyZJDBBQWAWUSWFM-UHFFFAOYSA-N
MW498.65 g/mol
LogP5.72
Rot. Bonds10

About N-[2-benzylsulfanyl-5-(dibenzylamino)-1-ethyl-6-oxopyrimidin-4-yl]acetamide

N-[2-benzylsulfanyl-5-(dibenzylamino)-1-ethyl-6-oxopyrimidin-4-yl]acetamide (PubChem CID 53388793) has the molecular formula C29H30N4O2S and a molecular weight of 498.65 g/mol. Its IUPAC name is N-[2-benzylsulfanyl-5-(dibenzylamino)-1-ethyl-6-oxopyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-benzylsulfanyl-5-(dibenzylamino)-1-ethyl-6-oxopyrimidin-4-yl]acetamide
PubChem CID53388793
Molecular FormulaC29H30N4O2S
Molecular Weight498.65 g/mol
Exact Mass498.21
IUPAC NameN-[2-benzylsulfanyl-5-(dibenzylamino)-1-ethyl-6-oxopyrimidin-4-yl]acetamide
SMILESCCn1c(SCc2ccccc2)nc(NC(C)=O)c(N(Cc2ccccc2)Cc2ccccc2)c1=O
InChIInChI=1S/C29H30N4O2S/c1-3-33-28(35)26(27(30-22(2)34)31-29(33)36-21-25-17-11-6-12-18-25)32(19-23-13-7-4-8-14-23)20-24-15-9-5-10-16-24/h4-18H,3,19-21H2,1-2H3,(H,30,34)
InChIKeyZJDBBQWAWUSWFM-UHFFFAOYSA-N
XLogP5.72
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.65
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-benzylsulfanyl-5-(dibenzylamino)-1-ethyl-6-oxopyrimidin-4-yl]acetamide?
The IUPAC name of N-[2-benzylsulfanyl-5-(dibenzylamino)-1-ethyl-6-oxopyrimidin-4-yl]acetamide (CID 53388793) is N-[2-benzylsulfanyl-5-(dibenzylamino)-1-ethyl-6-oxopyrimidin-4-yl]acetamide.
What is the SMILES notation for N-[2-benzylsulfanyl-5-(dibenzylamino)-1-ethyl-6-oxopyrimidin-4-yl]acetamide?
The canonical SMILES for N-[2-benzylsulfanyl-5-(dibenzylamino)-1-ethyl-6-oxopyrimidin-4-yl]acetamide is CCn1c(SCc2ccccc2)nc(NC(C)=O)c(N(Cc2ccccc2)Cc2ccccc2)c1=O.
What is the InChIKey of N-[2-benzylsulfanyl-5-(dibenzylamino)-1-ethyl-6-oxopyrimidin-4-yl]acetamide?
The InChIKey is ZJDBBQWAWUSWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2S/c1-3-33-28(35)26(27(30-22(2)34)31-29(33)36-21-25-17-11-6-12-18-25)32(19-23-13-7-4-8-14-23)20-24-15-9-5-10-16-24/h4-18H,3,19-21H2,1-2H3,(H,30,34).
What are the key properties of N-[2-benzylsulfanyl-5-(dibenzylamino)-1-ethyl-6-oxopyrimidin-4-yl]acetamide?
N-[2-benzylsulfanyl-5-(dibenzylamino)-1-ethyl-6-oxopyrimidin-4-yl]acetamide has a molecular weight of 498.65 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-benzylsulfanyl-5-(dibenzylamino)-1-ethyl-6-oxopyrimidin-4-yl]acetamide is sourced from PubChem (CID 53388793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).