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

C12H13BrN4O2 — CID 136979406

IUPAC4-[(3-amino-4-methoxyphenyl)methylamino]-5-bromo-1H-pyrimidin-6-one
SMILESCOc1ccc(CNc2nc[nH]c(=O)c2Br)cc1N
InChIInChI=1S/C12H13BrN4O2/c1-19-9-3-2-7(4-8(9)14)5-15-11-10(13)12(18)17-6-16-11/h2-4,6H,5,14H2,1H3,(H2,15,16,17,18)
InChIKeyWZGCFWGDOSBUKG-UHFFFAOYSA-N
MW325.17 g/mol
LogP1.74
Rot. Bonds4

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

4-[(3-amino-4-methoxyphenyl)methylamino]-5-bromo-1H-pyrimidin-6-one (PubChem CID 136979406) has the molecular formula C12H13BrN4O2 and a molecular weight of 325.17 g/mol. Its IUPAC name is 4-[(3-amino-4-methoxyphenyl)methylamino]-5-bromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3-amino-4-methoxyphenyl)methylamino]-5-bromo-1H-pyrimidin-6-one
PubChem CID136979406
Molecular FormulaC12H13BrN4O2
Molecular Weight325.17 g/mol
Exact Mass324.02
IUPAC Name4-[(3-amino-4-methoxyphenyl)methylamino]-5-bromo-1H-pyrimidin-6-one
SMILESCOc1ccc(CNc2nc[nH]c(=O)c2Br)cc1N
InChIInChI=1S/C12H13BrN4O2/c1-19-9-3-2-7(4-8(9)14)5-15-11-10(13)12(18)17-6-16-11/h2-4,6H,5,14H2,1H3,(H2,15,16,17,18)
InChIKeyWZGCFWGDOSBUKG-UHFFFAOYSA-N
XLogP1.74
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-aminophenyl)methylamino]-5-bromo-1H-pyrimidin-6-one
CID 136979440
5-bromo-4-[(4-propan-2-ylphenyl)methylamino]-1H-pyrimidin-6-one
CID 136975161
6-[(3-amino-4-methoxyphenyl)methylamino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 60971623
5-amino-4-[(4-methoxyphenyl)methylamino]-1H-pyrimidin-6-one
CID 135568300
N-[(3-amino-4-methoxyphenyl)methyl]-3-fluoropyridin-2-amine
CID 62735303
4-[4-(aminomethyl)-2-methoxyphenoxy]-5-bromo-1H-pyrimidin-6-one
CID 114585934
5-bromo-4-[(5-methylfuran-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136975409
4-[(5-amino-2-methoxyphenyl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136979416
N-[(3-amino-4-methoxyphenyl)methyl]-6-ethoxy-5-methylpyrimidin-4-amine
CID 66327604
5-amino-4-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one
CID 135575672
N-[(3-amino-4-methoxyphenyl)methyl]-2-methylpropane-2-sulfonamide
CID 63690066
4-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-bromo-1H-pyrimidin-6-one
CID 136989444

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-4-methoxyphenyl)methylamino]-5-bromo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3-amino-4-methoxyphenyl)methylamino]-5-bromo-1H-pyrimidin-6-one (CID 136979406) is 4-[(3-amino-4-methoxyphenyl)methylamino]-5-bromo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3-amino-4-methoxyphenyl)methylamino]-5-bromo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3-amino-4-methoxyphenyl)methylamino]-5-bromo-1H-pyrimidin-6-one is COc1ccc(CNc2nc[nH]c(=O)c2Br)cc1N.
What is the InChIKey of 4-[(3-amino-4-methoxyphenyl)methylamino]-5-bromo-1H-pyrimidin-6-one?
The InChIKey is WZGCFWGDOSBUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2/c1-19-9-3-2-7(4-8(9)14)5-15-11-10(13)12(18)17-6-16-11/h2-4,6H,5,14H2,1H3,(H2,15,16,17,18).
What are the key properties of 4-[(3-amino-4-methoxyphenyl)methylamino]-5-bromo-1H-pyrimidin-6-one?
4-[(3-amino-4-methoxyphenyl)methylamino]-5-bromo-1H-pyrimidin-6-one has a molecular weight of 325.17 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-4-methoxyphenyl)methylamino]-5-bromo-1H-pyrimidin-6-one is sourced from PubChem (CID 136979406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).