(2S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-2-(4-bromophenoxy)propanamide

C27H25BrN4O4 — CID 97289146

IUPAC(2S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-2-(4-bromophenoxy)propanamide
SMILESC[C@H](Oc1ccc(Br)cc1)C(=O)N(Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C27H25BrN4O4/c1-18(36-22-14-12-21(28)13-15-22)26(34)31(16-19-8-4-2-5-9-19)23-24(29)32(27(35)30-25(23)33)17-20-10-6-3-7-11-20/h2-15,18H,16-17,29H2,1H3,(H,30,33,35)/t18-/m0/s1
InChIKeyKLYAQAKRASQYOG-SFHVURJKSA-N
MW549.43 g/mol
LogP3.93
Rot. Bonds8

About (2S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-2-(4-bromophenoxy)propanamide

(2S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-2-(4-bromophenoxy)propanamide (PubChem CID 97289146) has the molecular formula C27H25BrN4O4 and a molecular weight of 549.43 g/mol. Its IUPAC name is (2S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-2-(4-bromophenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-2-(4-bromophenoxy)propanamide
PubChem CID97289146
Molecular FormulaC27H25BrN4O4
Molecular Weight549.43 g/mol
Exact Mass548.11
IUPAC Name(2S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-2-(4-bromophenoxy)propanamide
SMILESC[C@H](Oc1ccc(Br)cc1)C(=O)N(Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C27H25BrN4O4/c1-18(36-22-14-12-21(28)13-15-22)26(34)31(16-19-8-4-2-5-9-19)23-24(29)32(27(35)30-25(23)33)17-20-10-6-3-7-11-20/h2-15,18H,16-17,29H2,1H3,(H,30,33,35)/t18-/m0/s1
InChIKeyKLYAQAKRASQYOG-SFHVURJKSA-N
XLogP3.93
TPSA110.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.43
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-2-(4-bromophenoxy)propanamide with MolForge

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Related Compounds

N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(4-bromophenoxy)propanamide
CID 42906789
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-chlorophenoxy)-N-(2-methoxyethyl)propanamide
CID 55335384
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-tert-butylphenoxy)-N-(2-methoxyethyl)propanamide
CID 46806954
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-cyanophenoxy)-N-(3-methylbutyl)propanamide
CID 16549445
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-2-methylpentanamide
CID 112761031
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(4-cyanophenoxy)propanamide
CID 16548966
(2S)-N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(3-chlorophenoxy)propanamide
CID 26118598
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,3-dichlorophenoxy)-N-ethylpropanamide
CID 43077482
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-3,5-dimethoxybenzamide
CID 2644398
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-3-(4-methoxyphenyl)propanamide
CID 26069603
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-benzylcyclopropanecarboxamide
CID 26069674
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-methylacetamide
CID 4855640

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-2-(4-bromophenoxy)propanamide?
The IUPAC name of (2S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-2-(4-bromophenoxy)propanamide (CID 97289146) is (2S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-2-(4-bromophenoxy)propanamide.
What is the SMILES notation for (2S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-2-(4-bromophenoxy)propanamide?
The canonical SMILES for (2S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-2-(4-bromophenoxy)propanamide is C[C@H](Oc1ccc(Br)cc1)C(=O)N(Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of (2S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-2-(4-bromophenoxy)propanamide?
The InChIKey is KLYAQAKRASQYOG-SFHVURJKSA-N. The full InChI is InChI=1S/C27H25BrN4O4/c1-18(36-22-14-12-21(28)13-15-22)26(34)31(16-19-8-4-2-5-9-19)23-24(29)32(27(35)30-25(23)33)17-20-10-6-3-7-11-20/h2-15,18H,16-17,29H2,1H3,(H,30,33,35)/t18-/m0/s1.
What are the key properties of (2S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-2-(4-bromophenoxy)propanamide?
(2S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-2-(4-bromophenoxy)propanamide has a molecular weight of 549.43 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-2-(4-bromophenoxy)propanamide is sourced from PubChem (CID 97289146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).