2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(2-bromophenyl)acetamide

C21H22BrN5O3 — CID 41332177

IUPAC2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(2-bromophenyl)acetamide
SMILESCCN(CC(=O)Nc1ccccc1Br)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H22BrN5O3/c1-2-26(13-17(28)24-16-11-7-6-10-15(16)22)18-19(23)27(21(30)25-20(18)29)12-14-8-4-3-5-9-14/h3-11H,2,12-13,23H2,1H3,(H,24,28)(H,25,29,30)
InChIKeyXJXRVHVVSCZVCD-UHFFFAOYSA-N
MW472.34 g/mol
LogP2.39
Rot. Bonds7

About 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(2-bromophenyl)acetamide

2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(2-bromophenyl)acetamide (PubChem CID 41332177) has the molecular formula C21H22BrN5O3 and a molecular weight of 472.34 g/mol. Its IUPAC name is 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(2-bromophenyl)acetamide.

Molecular Properties

Compound Name2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(2-bromophenyl)acetamide
PubChem CID41332177
Molecular FormulaC21H22BrN5O3
Molecular Weight472.34 g/mol
Exact Mass471.09
IUPAC Name2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(2-bromophenyl)acetamide
SMILESCCN(CC(=O)Nc1ccccc1Br)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H22BrN5O3/c1-2-26(13-17(28)24-16-11-7-6-10-15(16)22)18-19(23)27(21(30)25-20(18)29)12-14-8-4-3-5-9-14/h3-11H,2,12-13,23H2,1H3,(H,24,28)(H,25,29,30)
InChIKeyXJXRVHVVSCZVCD-UHFFFAOYSA-N
XLogP2.39
TPSA113.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.34
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]acetyl]piperazine-1-carboxylate
CID 16597038
6-amino-1-benzyl-5-[ethyl(3-phenylpropyl)amino]pyrimidine-2,4-dione
CID 16605848
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-N-(4-phenylphenyl)acetamide
CID 55534656
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 30282782
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methylpropanamide
CID 52895782
1-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-ethyl-3-propylthiourea
CID 9093587
6-amino-1-benzyl-5-[ethyl-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]amino]pyrimidine-2,4-dione
CID 43039348
3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(2-chlorophenyl)propanamide
CID 34196228
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)amino]-N-(3-chloro-4-methylphenyl)acetamide
CID 31035231
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(2-chloro-4-methylphenyl)acetamide
CID 34651452
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(3-propan-2-ylphenyl)acetamide
CID 55500423
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 34646506

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(2-bromophenyl)acetamide?
The IUPAC name of 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(2-bromophenyl)acetamide (CID 41332177) is 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(2-bromophenyl)acetamide.
What is the SMILES notation for 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(2-bromophenyl)acetamide?
The canonical SMILES for 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(2-bromophenyl)acetamide is CCN(CC(=O)Nc1ccccc1Br)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(2-bromophenyl)acetamide?
The InChIKey is XJXRVHVVSCZVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O3/c1-2-26(13-17(28)24-16-11-7-6-10-15(16)22)18-19(23)27(21(30)25-20(18)29)12-14-8-4-3-5-9-14/h3-11H,2,12-13,23H2,1H3,(H,24,28)(H,25,29,30).
What are the key properties of 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(2-bromophenyl)acetamide?
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(2-bromophenyl)acetamide has a molecular weight of 472.34 g/mol, XLogP of 2.39, 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)-ethylamino]-N-(2-bromophenyl)acetamide is sourced from PubChem (CID 41332177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).