2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[2-(4-methoxyphenyl)ethyl]acetamide

C23H27N5O4 — CID 55477513

IUPAC2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[2-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CN(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C23H27N5O4/c1-27(15-19(29)25-13-12-16-8-10-18(32-2)11-9-16)20-21(24)28(23(31)26-22(20)30)14-17-6-4-3-5-7-17/h3-11H,12-15,24H2,1-2H3,(H,25,29)(H,26,30,31)
InChIKeyXJKJILZFAYTLQI-UHFFFAOYSA-N
MW437.50 g/mol
LogP0.97
Rot. Bonds9

About 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[2-(4-methoxyphenyl)ethyl]acetamide

2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[2-(4-methoxyphenyl)ethyl]acetamide (PubChem CID 55477513) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[2-(4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[2-(4-methoxyphenyl)ethyl]acetamide
PubChem CID55477513
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Name2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[2-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CN(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C23H27N5O4/c1-27(15-19(29)25-13-12-16-8-10-18(32-2)11-9-16)20-21(24)28(23(31)26-22(20)30)14-17-6-4-3-5-7-17/h3-11H,12-15,24H2,1-2H3,(H,25,29)(H,26,30,31)
InChIKeyXJKJILZFAYTLQI-UHFFFAOYSA-N
XLogP0.97
TPSA122.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-methoxyphenoxy)-N-methylacetamide
CID 8801057
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(butylcarbamoyl)acetamide
CID 55478282
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-(4-methoxyphenyl)propanamide
CID 8801097
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-methoxyphenyl)acetamide
CID 8801145
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-methoxy-N-methylbenzamide
CID 8801016
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-3,5-dimethoxybenzamide
CID 2644398
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 34651789
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(3-propan-2-ylphenyl)acetamide
CID 55500423
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-methoxybenzamide
CID 8801143
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-ethyl-N-methylbenzamide
CID 7998139
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55387278
N-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-4-[4-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-(2-phenylethylamino)ethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide
CID 10629682

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[2-(4-methoxyphenyl)ethyl]acetamide (CID 55477513) is 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[2-(4-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[2-(4-methoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)CN(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The InChIKey is XJKJILZFAYTLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-27(15-19(29)25-13-12-16-8-10-18(32-2)11-9-16)20-21(24)28(23(31)26-22(20)30)14-17-6-4-3-5-7-17/h3-11H,12-15,24H2,1-2H3,(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-[2-(4-methoxyphenyl)ethyl]acetamide?
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[2-(4-methoxyphenyl)ethyl]acetamide has a molecular weight of 437.50 g/mol, XLogP of 0.97, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[2-(4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 55477513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).