N'-benzyl-1-(4-bromophenyl)-6-hydroxy-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide

C24H19BrN4O3 — CID 135574604

IUPACN'-benzyl-1-(4-bromophenyl)-6-hydroxy-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide
SMILESO=c1[nH]c(=O)n(-c2ccc(Br)cc2)c(O)c1/C(=N/Cc1ccccc1)Nc1ccccc1
InChIInChI=1S/C24H19BrN4O3/c25-17-11-13-19(14-12-17)29-23(31)20(22(30)28-24(29)32)21(27-18-9-5-2-6-10-18)26-15-16-7-3-1-4-8-16/h1-14,31H,15H2,(H,26,27)(H,28,30,32)
InChIKeyBMVBZEYWUQBLBM-UHFFFAOYSA-N
MW491.35 g/mol
LogP4.05
Rot. Bonds5

About N'-benzyl-1-(4-bromophenyl)-6-hydroxy-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide

N'-benzyl-1-(4-bromophenyl)-6-hydroxy-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide (PubChem CID 135574604) has the molecular formula C24H19BrN4O3 and a molecular weight of 491.35 g/mol. Its IUPAC name is N'-benzyl-1-(4-bromophenyl)-6-hydroxy-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide.

Molecular Properties

Compound NameN'-benzyl-1-(4-bromophenyl)-6-hydroxy-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide
PubChem CID135574604
Molecular FormulaC24H19BrN4O3
Molecular Weight491.35 g/mol
Exact Mass490.06
IUPAC NameN'-benzyl-1-(4-bromophenyl)-6-hydroxy-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide
SMILESO=c1[nH]c(=O)n(-c2ccc(Br)cc2)c(O)c1/C(=N/Cc1ccccc1)Nc1ccccc1
InChIInChI=1S/C24H19BrN4O3/c25-17-11-13-19(14-12-17)29-23(31)20(22(30)28-24(29)32)21(27-18-9-5-2-6-10-18)26-15-16-7-3-1-4-8-16/h1-14,31H,15H2,(H,26,27)(H,28,30,32)
InChIKeyBMVBZEYWUQBLBM-UHFFFAOYSA-N
XLogP4.05
TPSA99.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.35
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)-N'-[(3-fluorophenyl)methyl]-6-hydroxy-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide
CID 2721841
N'-[(2-chlorophenyl)methyl]-6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide
CID 1492052
6-hydroxy-1-(2-methylphenyl)-N'-[(3-methylphenyl)methyl]-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide
CID 2721836
1-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylurea
CID 135752219
1-(3-bromophenyl)-6-hydroxy-2,4-dioxo-N-phenylpyrimidine-5-carboxamide
CID 66522731
6-hydroxy-N'-[(2-methoxyphenyl)methyl]-1-(2-methylphenyl)-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide
CID 1492042
6-hydroxy-5-[C-methyl-N-(2-phenylethyl)carbonimidoyl]-1-phenylpyrimidine-2,4-dione
CID 4270289
1-benzyl-5-(N-benzyl-C-methylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione
CID 747588
1-[1-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)propylideneamino]-3-phenylthiourea
CID 5141976
1-[(E)-1-[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]propylideneamino]-3-phenylurea
CID 135822059
1-(4-chlorophenyl)-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
CID 3812265
1-(3-chloro-4-methylphenyl)-6-hydroxy-2,4-dioxo-N-phenylpyrimidine-5-carboxamide
CID 66522838

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-1-(4-bromophenyl)-6-hydroxy-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide?
The IUPAC name of N'-benzyl-1-(4-bromophenyl)-6-hydroxy-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide (CID 135574604) is N'-benzyl-1-(4-bromophenyl)-6-hydroxy-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide.
What is the SMILES notation for N'-benzyl-1-(4-bromophenyl)-6-hydroxy-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide?
The canonical SMILES for N'-benzyl-1-(4-bromophenyl)-6-hydroxy-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide is O=c1[nH]c(=O)n(-c2ccc(Br)cc2)c(O)c1/C(=N/Cc1ccccc1)Nc1ccccc1.
What is the InChIKey of N'-benzyl-1-(4-bromophenyl)-6-hydroxy-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide?
The InChIKey is BMVBZEYWUQBLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN4O3/c25-17-11-13-19(14-12-17)29-23(31)20(22(30)28-24(29)32)21(27-18-9-5-2-6-10-18)26-15-16-7-3-1-4-8-16/h1-14,31H,15H2,(H,26,27)(H,28,30,32).
What are the key properties of N'-benzyl-1-(4-bromophenyl)-6-hydroxy-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide?
N'-benzyl-1-(4-bromophenyl)-6-hydroxy-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide has a molecular weight of 491.35 g/mol, XLogP of 4.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-1-(4-bromophenyl)-6-hydroxy-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide is sourced from PubChem (CID 135574604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).