1-[(3-amino-5-bromophenyl)methyl]-5-nitropyrimidin-2-one

C11H9BrN4O3 — CID 103350209

IUPAC1-[(3-amino-5-bromophenyl)methyl]-5-nitropyrimidin-2-one
SMILESNc1cc(Br)cc(Cn2cc([N+](=O)[O-])cnc2=O)c1
InChIInChI=1S/C11H9BrN4O3/c12-8-1-7(2-9(13)3-8)5-15-6-10(16(18)19)4-14-11(15)17/h1-4,6H,5,13H2
InChIKeyFVRFAUXMVUOZLZ-UHFFFAOYSA-N
MW325.12 g/mol
LogP1.54
Rot. Bonds3

About 1-[(3-amino-5-bromophenyl)methyl]-5-nitropyrimidin-2-one

1-[(3-amino-5-bromophenyl)methyl]-5-nitropyrimidin-2-one (PubChem CID 103350209) has the molecular formula C11H9BrN4O3 and a molecular weight of 325.12 g/mol. Its IUPAC name is 1-[(3-amino-5-bromophenyl)methyl]-5-nitropyrimidin-2-one.

Molecular Properties

Compound Name1-[(3-amino-5-bromophenyl)methyl]-5-nitropyrimidin-2-one
PubChem CID103350209
Molecular FormulaC11H9BrN4O3
Molecular Weight325.12 g/mol
Exact Mass323.99
IUPAC Name1-[(3-amino-5-bromophenyl)methyl]-5-nitropyrimidin-2-one
SMILESNc1cc(Br)cc(Cn2cc([N+](=O)[O-])cnc2=O)c1
InChIInChI=1S/C11H9BrN4O3/c12-8-1-7(2-9(13)3-8)5-15-6-10(16(18)19)4-14-11(15)17/h1-4,6H,5,13H2
InChIKeyFVRFAUXMVUOZLZ-UHFFFAOYSA-N
XLogP1.54
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.12
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-hydrazinyl-4-pyridinyl)methyl]-5-nitropyrimidin-2-one
CID 104697297
4-[(5-nitro-2-oxopyrimidin-1-yl)methyl]benzoic acid
CID 104697095
1-[[2-(ethylamino)-4-pyridinyl]methyl]-5-nitropyrimidin-2-one
CID 104697265
1-[2-(methylamino)ethyl]-5-nitropyrimidin-2-one
CID 83831471
5-nitro-1-[3-(propan-2-ylamino)propyl]pyrimidin-2-one
CID 113442584
1-[3-(cyclopropylamino)propyl]-5-nitropyrimidin-2-one
CID 104697257
3-bromo-5-nitroaniline;hydrochloride
CID 112756585
1-[2-(3-methylbutan-2-ylamino)ethyl]-5-nitropyrimidin-2-one
CID 104697353
3-[(3-amino-5-bromophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 103350053
1-[2-(furan-2-yl)-2-oxoethyl]-5-nitropyrimidin-2-one
CID 113442591
1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-5-nitropyrimidin-2-one
CID 104697409
1-[4-(2-methylpropylamino)butyl]-5-nitropyrimidin-2-one
CID 104697363

Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-5-bromophenyl)methyl]-5-nitropyrimidin-2-one?
The IUPAC name of 1-[(3-amino-5-bromophenyl)methyl]-5-nitropyrimidin-2-one (CID 103350209) is 1-[(3-amino-5-bromophenyl)methyl]-5-nitropyrimidin-2-one.
What is the SMILES notation for 1-[(3-amino-5-bromophenyl)methyl]-5-nitropyrimidin-2-one?
The canonical SMILES for 1-[(3-amino-5-bromophenyl)methyl]-5-nitropyrimidin-2-one is Nc1cc(Br)cc(Cn2cc([N+](=O)[O-])cnc2=O)c1.
What is the InChIKey of 1-[(3-amino-5-bromophenyl)methyl]-5-nitropyrimidin-2-one?
The InChIKey is FVRFAUXMVUOZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4O3/c12-8-1-7(2-9(13)3-8)5-15-6-10(16(18)19)4-14-11(15)17/h1-4,6H,5,13H2.
What are the key properties of 1-[(3-amino-5-bromophenyl)methyl]-5-nitropyrimidin-2-one?
1-[(3-amino-5-bromophenyl)methyl]-5-nitropyrimidin-2-one has a molecular weight of 325.12 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-5-bromophenyl)methyl]-5-nitropyrimidin-2-one is sourced from PubChem (CID 103350209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).