2-amino-5-bromo-4-(4-chloro-3-nitrophenyl)-1H-pyrimidin-6-one

C10H6BrClN4O3 — CID 135455449

IUPAC2-amino-5-bromo-4-(4-chloro-3-nitrophenyl)-1H-pyrimidin-6-one
SMILESNc1nc(-c2ccc(Cl)c([N+](=O)[O-])c2)c(Br)c(=O)[nH]1
InChIInChI=1S/C10H6BrClN4O3/c11-7-8(14-10(13)15-9(7)17)4-1-2-5(12)6(3-4)16(18)19/h1-3H,(H3,13,14,15,17)
InChIKeyNDIOETNTLXUJML-UHFFFAOYSA-N
MW345.54 g/mol
LogP2.34
Rot. Bonds2

About 2-amino-5-bromo-4-(4-chloro-3-nitrophenyl)-1H-pyrimidin-6-one

2-amino-5-bromo-4-(4-chloro-3-nitrophenyl)-1H-pyrimidin-6-one (PubChem CID 135455449) has the molecular formula C10H6BrClN4O3 and a molecular weight of 345.54 g/mol. Its IUPAC name is 2-amino-5-bromo-4-(4-chloro-3-nitrophenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-5-bromo-4-(4-chloro-3-nitrophenyl)-1H-pyrimidin-6-one
PubChem CID135455449
Molecular FormulaC10H6BrClN4O3
Molecular Weight345.54 g/mol
Exact Mass343.93
IUPAC Name2-amino-5-bromo-4-(4-chloro-3-nitrophenyl)-1H-pyrimidin-6-one
SMILESNc1nc(-c2ccc(Cl)c([N+](=O)[O-])c2)c(Br)c(=O)[nH]1
InChIInChI=1S/C10H6BrClN4O3/c11-7-8(14-10(13)15-9(7)17)4-1-2-5(12)6(3-4)16(18)19/h1-3H,(H3,13,14,15,17)
InChIKeyNDIOETNTLXUJML-UHFFFAOYSA-N
XLogP2.34
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.54
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Amino-5-chloro-6-(3-nitrophenyl)-4(3H)-pyrimidinone
CID 135480633
2-Amino-5-bromo-6-(3-nitrophenyl)-4(3H)-pyrimidinone
CID 135415735
2-amino-5-bromo-4-(4-nitrophenyl)-1H-pyrimidin-6-one
CID 135455448
2-amino-5-(4-chloro-3-nitrophenyl)-1H-pyrimidin-6-one
CID 4615294
5-Bromo-3-[(4-chloro-3-nitrophenyl)methyl]pyrimidin-4-one
CID 66308691
5-Bromo-3-[(4-chloro-3-nitrophenyl)methyl]-6-methylpyrimidin-4-one
CID 66308957
6-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 124305027
4-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]-2-propan-2-yl-1H-pyrimidin-6-one
CID 135725556
2-Amino-6-[(4-chloro-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919448
2-amino-4-(4-chloro-3-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393107

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromo-4-(4-chloro-3-nitrophenyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-5-bromo-4-(4-chloro-3-nitrophenyl)-1H-pyrimidin-6-one (CID 135455449) is 2-amino-5-bromo-4-(4-chloro-3-nitrophenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-5-bromo-4-(4-chloro-3-nitrophenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-5-bromo-4-(4-chloro-3-nitrophenyl)-1H-pyrimidin-6-one is Nc1nc(-c2ccc(Cl)c([N+](=O)[O-])c2)c(Br)c(=O)[nH]1.
What is the InChIKey of 2-amino-5-bromo-4-(4-chloro-3-nitrophenyl)-1H-pyrimidin-6-one?
The InChIKey is NDIOETNTLXUJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrClN4O3/c11-7-8(14-10(13)15-9(7)17)4-1-2-5(12)6(3-4)16(18)19/h1-3H,(H3,13,14,15,17).
What are the key properties of 2-amino-5-bromo-4-(4-chloro-3-nitrophenyl)-1H-pyrimidin-6-one?
2-amino-5-bromo-4-(4-chloro-3-nitrophenyl)-1H-pyrimidin-6-one has a molecular weight of 345.54 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromo-4-(4-chloro-3-nitrophenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135455449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).