2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-methyl-N-(1-phenylethyl)acetamide

C29H31N5O3 — CID 46595309

IUPAC2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-methyl-N-(1-phenylethyl)acetamide
SMILESCC(c1ccccc1)N(C)C(=O)CN(Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C29H31N5O3/c1-21(24-16-10-5-11-17-24)32(2)25(35)20-33(18-22-12-6-3-7-13-22)26-27(30)34(29(37)31-28(26)36)19-23-14-8-4-9-15-23/h3-17,21H,18-20,30H2,1-2H3,(H,31,36,37)
InChIKeyLOGDYPFIMFPOFO-UHFFFAOYSA-N
MW497.60 g/mol
LogP3.39
Rot. Bonds9

About 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-methyl-N-(1-phenylethyl)acetamide

2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-methyl-N-(1-phenylethyl)acetamide (PubChem CID 46595309) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-methyl-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-methyl-N-(1-phenylethyl)acetamide
PubChem CID46595309
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Name2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-methyl-N-(1-phenylethyl)acetamide
SMILESCC(c1ccccc1)N(C)C(=O)CN(Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C29H31N5O3/c1-21(24-16-10-5-11-17-24)32(2)25(35)20-33(18-22-12-6-3-7-13-22)26-27(30)34(29(37)31-28(26)36)19-23-14-8-4-9-15-23/h3-17,21H,18-20,30H2,1-2H3,(H,31,36,37)
InChIKeyLOGDYPFIMFPOFO-UHFFFAOYSA-N
XLogP3.39
TPSA104.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-methyl-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-methyl-N-(1-phenylethyl)acetamide (CID 46595309) is 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-methyl-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-methyl-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-methyl-N-(1-phenylethyl)acetamide is CC(c1ccccc1)N(C)C(=O)CN(Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-methyl-N-(1-phenylethyl)acetamide?
The InChIKey is LOGDYPFIMFPOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-21(24-16-10-5-11-17-24)32(2)25(35)20-33(18-22-12-6-3-7-13-22)26-27(30)34(29(37)31-28(26)36)19-23-14-8-4-9-15-23/h3-17,21H,18-20,30H2,1-2H3,(H,31,36,37).
What are the key properties of 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-methyl-N-(1-phenylethyl)acetamide?
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-methyl-N-(1-phenylethyl)acetamide has a molecular weight of 497.60 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-methyl-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 46595309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).