5-amino-3-[(4-bromo-2-nitrophenyl)methyl]-6-chloropyrimidin-4-one

C11H8BrClN4O3 — CID 114582874

IUPAC5-amino-3-[(4-bromo-2-nitrophenyl)methyl]-6-chloropyrimidin-4-one
SMILESNc1c(Cl)ncn(Cc2ccc(Br)cc2[N+](=O)[O-])c1=O
InChIInChI=1S/C11H8BrClN4O3/c12-7-2-1-6(8(3-7)17(19)20)4-16-5-15-10(13)9(14)11(16)18/h1-3,5H,4,14H2
InChIKeyFCSBTULTOXBLEL-UHFFFAOYSA-N
MW359.57 g/mol
LogP2.20
Rot. Bonds3

About 5-amino-3-[(4-bromo-2-nitrophenyl)methyl]-6-chloropyrimidin-4-one

5-amino-3-[(4-bromo-2-nitrophenyl)methyl]-6-chloropyrimidin-4-one (PubChem CID 114582874) has the molecular formula C11H8BrClN4O3 and a molecular weight of 359.57 g/mol. Its IUPAC name is 5-amino-3-[(4-bromo-2-nitrophenyl)methyl]-6-chloropyrimidin-4-one.

Molecular Properties

Compound Name5-amino-3-[(4-bromo-2-nitrophenyl)methyl]-6-chloropyrimidin-4-one
PubChem CID114582874
Molecular FormulaC11H8BrClN4O3
Molecular Weight359.57 g/mol
Exact Mass357.95
IUPAC Name5-amino-3-[(4-bromo-2-nitrophenyl)methyl]-6-chloropyrimidin-4-one
SMILESNc1c(Cl)ncn(Cc2ccc(Br)cc2[N+](=O)[O-])c1=O
InChIInChI=1S/C11H8BrClN4O3/c12-7-2-1-6(8(3-7)17(19)20)4-16-5-15-10(13)9(14)11(16)18/h1-3,5H,4,14H2
InChIKeyFCSBTULTOXBLEL-UHFFFAOYSA-N
XLogP2.20
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.57
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-amino-6-chloro-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidin-4-one
CID 114582530
5-amino-3-[(4-bromophenyl)methyl]-6-chloropyrimidin-4-one
CID 114582782
5-amino-6-chloro-3-[(2-chloro-4-fluorophenyl)methyl]pyrimidin-4-one
CID 114582636
[1-[(4-bromo-2-nitrophenyl)methyl]imidazol-4-yl]methanamine
CID 106718161
3-[(4-chloro-2-nitrophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one
CID 66340644
3,5-dibromo-1-[(4-bromo-2-nitrophenyl)methyl]pyrazole
CID 114692795
5-amino-6-chloro-3-(furan-3-ylmethyl)pyrimidin-4-one
CID 114582826
(4-bromo-2-nitrophenyl)methylhydrazine
CID 114380923
1-[(4-bromo-2-nitrophenyl)methyl]piperidin-4-one
CID 114381606
1-[(2-amino-3-pyridinyl)methyl]-5-bromo-3-nitropyridin-2-one
CID 55075626
5-bromo-1-[(4-chloro-2-nitrophenyl)methyl]indole
CID 116619539
5-[(4-bromo-2-fluorophenyl)methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 46435813

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(4-bromo-2-nitrophenyl)methyl]-6-chloropyrimidin-4-one?
The IUPAC name of 5-amino-3-[(4-bromo-2-nitrophenyl)methyl]-6-chloropyrimidin-4-one (CID 114582874) is 5-amino-3-[(4-bromo-2-nitrophenyl)methyl]-6-chloropyrimidin-4-one.
What is the SMILES notation for 5-amino-3-[(4-bromo-2-nitrophenyl)methyl]-6-chloropyrimidin-4-one?
The canonical SMILES for 5-amino-3-[(4-bromo-2-nitrophenyl)methyl]-6-chloropyrimidin-4-one is Nc1c(Cl)ncn(Cc2ccc(Br)cc2[N+](=O)[O-])c1=O.
What is the InChIKey of 5-amino-3-[(4-bromo-2-nitrophenyl)methyl]-6-chloropyrimidin-4-one?
The InChIKey is FCSBTULTOXBLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN4O3/c12-7-2-1-6(8(3-7)17(19)20)4-16-5-15-10(13)9(14)11(16)18/h1-3,5H,4,14H2.
What are the key properties of 5-amino-3-[(4-bromo-2-nitrophenyl)methyl]-6-chloropyrimidin-4-one?
5-amino-3-[(4-bromo-2-nitrophenyl)methyl]-6-chloropyrimidin-4-one has a molecular weight of 359.57 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(4-bromo-2-nitrophenyl)methyl]-6-chloropyrimidin-4-one is sourced from PubChem (CID 114582874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).