4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1H-pyrimidin-6-one

C13H12BrN3O2 — CID 136976924

IUPAC4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1H-pyrimidin-6-one
SMILESO=c1cc(NCc2cc(Br)cc3c2OCC3)nc[nH]1
InChIInChI=1S/C13H12BrN3O2/c14-10-3-8-1-2-19-13(8)9(4-10)6-15-11-5-12(18)17-7-16-11/h3-5,7H,1-2,6H2,(H2,15,16,17,18)
InChIKeyLHGOVPCDZLPXNK-UHFFFAOYSA-N
MW322.16 g/mol
LogP2.08
Rot. Bonds3

About 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1H-pyrimidin-6-one

4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136976924) has the molecular formula C13H12BrN3O2 and a molecular weight of 322.16 g/mol. Its IUPAC name is 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1H-pyrimidin-6-one
PubChem CID136976924
Molecular FormulaC13H12BrN3O2
Molecular Weight322.16 g/mol
Exact Mass321.01
IUPAC Name4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1H-pyrimidin-6-one
SMILESO=c1cc(NCc2cc(Br)cc3c2OCC3)nc[nH]1
InChIInChI=1S/C13H12BrN3O2/c14-10-3-8-1-2-19-13(8)9(4-10)6-15-11-5-12(18)17-7-16-11/h3-5,7H,1-2,6H2,(H2,15,16,17,18)
InChIKeyLHGOVPCDZLPXNK-UHFFFAOYSA-N
XLogP2.08
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-ethylpyrimidine-4,6-diamine
CID 104703609
2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-methylpyrazine-2,6-diamine
CID 104703596
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-methylpyridin-2-amine
CID 104703077
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-nitropyridin-2-amine
CID 104703157
2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrimidine-2,5-diamine
CID 104702051
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-nitropyridin-2-amine
CID 104703073
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-ethoxypyridin-2-amine
CID 104703116
4-(1,3-benzodioxol-4-ylmethylamino)-1H-pyrimidin-6-one
CID 136974593
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpyrimidin-2-amine
CID 104703145
5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]pyridine-2-carboxylic acid
CID 104703042
2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3H-quinazolin-4-one
CID 137266058
5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-N-methylpyridine-3,5-diamine
CID 104703615

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1H-pyrimidin-6-one (CID 136976924) is 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1H-pyrimidin-6-one is O=c1cc(NCc2cc(Br)cc3c2OCC3)nc[nH]1.
What is the InChIKey of 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is LHGOVPCDZLPXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2/c14-10-3-8-1-2-19-13(8)9(4-10)6-15-11-5-12(18)17-7-16-11/h3-5,7H,1-2,6H2,(H2,15,16,17,18).
What are the key properties of 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1H-pyrimidin-6-one?
4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 322.16 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136976924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).