4-[(3-aminophenyl)methylamino]-5-bromo-1H-pyrimidin-6-one

C11H11BrN4O — CID 136979440

IUPAC4-[(3-aminophenyl)methylamino]-5-bromo-1H-pyrimidin-6-one
SMILESNc1cccc(CNc2nc[nH]c(=O)c2Br)c1
InChIInChI=1S/C11H11BrN4O/c12-9-10(15-6-16-11(9)17)14-5-7-2-1-3-8(13)4-7/h1-4,6H,5,13H2,(H2,14,15,16,17)
InChIKeyBRGFBNJCVBQIPU-UHFFFAOYSA-N
MW295.14 g/mol
LogP1.73
Rot. Bonds3

About 4-[(3-aminophenyl)methylamino]-5-bromo-1H-pyrimidin-6-one

4-[(3-aminophenyl)methylamino]-5-bromo-1H-pyrimidin-6-one (PubChem CID 136979440) has the molecular formula C11H11BrN4O and a molecular weight of 295.14 g/mol. Its IUPAC name is 4-[(3-aminophenyl)methylamino]-5-bromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3-aminophenyl)methylamino]-5-bromo-1H-pyrimidin-6-one
PubChem CID136979440
Molecular FormulaC11H11BrN4O
Molecular Weight295.14 g/mol
Exact Mass294.01
IUPAC Name4-[(3-aminophenyl)methylamino]-5-bromo-1H-pyrimidin-6-one
SMILESNc1cccc(CNc2nc[nH]c(=O)c2Br)c1
InChIInChI=1S/C11H11BrN4O/c12-9-10(15-6-16-11(9)17)14-5-7-2-1-3-8(13)4-7/h1-4,6H,5,13H2,(H2,14,15,16,17)
InChIKeyBRGFBNJCVBQIPU-UHFFFAOYSA-N
XLogP1.73
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(trifluoromethyl)anilino]-1H-pyrimidin-6-one
CID 135418899
2-amino-5-bromo-4-(4-dimethylaminophenyl)-1H-pyrimidin-6-one
CID 135435145
2-bromo-N-[[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methyl]acetamide
CID 15068541
2-amino-4-(3-aminophenyl)-5-bromo-1H-pyrimidin-6-one
CID 135987595
6-(Benzylamino)pyrimidin-4(1H)-one
CID 136271509
5-Bromo-6-(2,4-difluoroanilino)-3-[(3-fluorophenyl)methyl]pyrimidin-4-one
CID 21089802
6-Anilino-5-bromo-3-[(3-fluorophenyl)methyl]pyrimidin-4-one
CID 21090093
5-bromo-2-(2-fluoro-5-methylanilino)-1H-pyrimidin-6-one
CID 59353299
5-Bromo-2-[(3-fluoro-5-methylphenyl)amino]pyrimidin-4-ol
CID 59354367
3-[(4-Amino-2-fluorophenyl)methyl]-5-bromopyrimidin-4-one
CID 66308054
3-[(2-Amino-5-fluorophenyl)methyl]-5-bromopyrimidin-4-one
CID 66308264
3-[(2-Amino-6-fluorophenyl)methyl]-5-bromo-6-methylpyrimidin-4-one
CID 66308732

Frequently Asked Questions

What is the IUPAC name of 4-[(3-aminophenyl)methylamino]-5-bromo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3-aminophenyl)methylamino]-5-bromo-1H-pyrimidin-6-one (CID 136979440) is 4-[(3-aminophenyl)methylamino]-5-bromo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3-aminophenyl)methylamino]-5-bromo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3-aminophenyl)methylamino]-5-bromo-1H-pyrimidin-6-one is Nc1cccc(CNc2nc[nH]c(=O)c2Br)c1.
What is the InChIKey of 4-[(3-aminophenyl)methylamino]-5-bromo-1H-pyrimidin-6-one?
The InChIKey is BRGFBNJCVBQIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O/c12-9-10(15-6-16-11(9)17)14-5-7-2-1-3-8(13)4-7/h1-4,6H,5,13H2,(H2,14,15,16,17).
What are the key properties of 4-[(3-aminophenyl)methylamino]-5-bromo-1H-pyrimidin-6-one?
4-[(3-aminophenyl)methylamino]-5-bromo-1H-pyrimidin-6-one has a molecular weight of 295.14 g/mol, XLogP of 1.73, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-aminophenyl)methylamino]-5-bromo-1H-pyrimidin-6-one is sourced from PubChem (CID 136979440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).