2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(3-propan-2-ylphenyl)acetamide

C23H27N5O3 — CID 55500423

IUPAC2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(3-propan-2-ylphenyl)acetamide
SMILESCC(C)c1cccc(NC(=O)CN(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1
InChIInChI=1S/C23H27N5O3/c1-15(2)17-10-7-11-18(12-17)25-19(29)14-27(3)20-21(24)28(23(31)26-22(20)30)13-16-8-5-4-6-9-16/h4-12,15H,13-14,24H2,1-3H3,(H,25,29)(H,26,30,31)
InChIKeyBHOAASXMDYSTOD-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.37
Rot. Bonds7

About 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(3-propan-2-ylphenyl)acetamide

2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(3-propan-2-ylphenyl)acetamide (PubChem CID 55500423) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(3-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(3-propan-2-ylphenyl)acetamide
PubChem CID55500423
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(3-propan-2-ylphenyl)acetamide
SMILESCC(C)c1cccc(NC(=O)CN(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1
InChIInChI=1S/C23H27N5O3/c1-15(2)17-10-7-11-18(12-17)25-19(29)14-27(3)20-21(24)28(23(31)26-22(20)30)13-16-8-5-4-6-9-16/h4-12,15H,13-14,24H2,1-3H3,(H,25,29)(H,26,30,31)
InChIKeyBHOAASXMDYSTOD-UHFFFAOYSA-N
XLogP2.37
TPSA113.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55387278
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(butylcarbamoyl)acetamide
CID 55478282
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)amino]-N-(3-chloro-4-methylphenyl)acetamide
CID 31035231
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-3-phenylbutanamide
CID 24686728
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-methyl-N-(1-phenylethyl)acetamide
CID 46595309
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[3-(dimethylsulfamoyl)phenyl]acetamide
CID 55500426
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl]-methyl-[(1S)-1-phenylethyl]azanium
CID 8635442
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methylpropanamide
CID 52895782
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(4-phenylmethoxyphenyl)acetamide
CID 16596955
6-amino-1-benzyl-5-[(2,4-dichlorophenyl)methyl-methylamino]pyrimidine-2,4-dione
CID 55387279
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2,2-diphenylacetamide
CID 4816328
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,5-dichlorophenyl)sulfanyl-N-methylacetamide
CID 55336893

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(3-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(3-propan-2-ylphenyl)acetamide (CID 55500423) is 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(3-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(3-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(3-propan-2-ylphenyl)acetamide is CC(C)c1cccc(NC(=O)CN(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1.
What is the InChIKey of 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(3-propan-2-ylphenyl)acetamide?
The InChIKey is BHOAASXMDYSTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-15(2)17-10-7-11-18(12-17)25-19(29)14-27(3)20-21(24)28(23(31)26-22(20)30)13-16-8-5-4-6-9-16/h4-12,15H,13-14,24H2,1-3H3,(H,25,29)(H,26,30,31).
What are the key properties of 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(3-propan-2-ylphenyl)acetamide?
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(3-propan-2-ylphenyl)acetamide has a molecular weight of 421.50 g/mol, XLogP of 2.37, 7 rotatable bonds, 3 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)-methylamino]-N-(3-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 55500423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).