N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpyrimidin-2-amine

C14H14BrN3O — CID 104703145

IUPACN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpyrimidin-2-amine
SMILESCc1ccnc(NCc2cc(Br)cc3c2OCC3)n1
InChIInChI=1S/C14H14BrN3O/c1-9-2-4-16-14(18-9)17-8-11-7-12(15)6-10-3-5-19-13(10)11/h2,4,6-7H,3,5,8H2,1H3,(H,16,17,18)
InChIKeyFFLBSICUVVCBEF-UHFFFAOYSA-N
MW320.19 g/mol
LogP3.09
Rot. Bonds3

About N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpyrimidin-2-amine

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpyrimidin-2-amine (PubChem CID 104703145) has the molecular formula C14H14BrN3O and a molecular weight of 320.19 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpyrimidin-2-amine
PubChem CID104703145
Molecular FormulaC14H14BrN3O
Molecular Weight320.19 g/mol
Exact Mass319.03
IUPAC NameN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpyrimidin-2-amine
SMILESCc1ccnc(NCc2cc(Br)cc3c2OCC3)n1
InChIInChI=1S/C14H14BrN3O/c1-9-2-4-16-14(18-9)17-8-11-7-12(15)6-10-3-5-19-13(10)11/h2,4,6-7H,3,5,8H2,1H3,(H,16,17,18)
InChIKeyFFLBSICUVVCBEF-UHFFFAOYSA-N
XLogP3.09
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-methylpyridin-2-amine
CID 104703077
2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrimidine-2,5-diamine
CID 104702051
2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-chloro-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 104703597
4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-ethylpyrimidine-4,6-diamine
CID 104703609
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]-6-N-methylpyrazine-2,6-diamine
CID 104703596
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-ethoxypyridin-2-amine
CID 104703116
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-dichloro-4-methylaniline
CID 104726673
5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-N-methylpyridine-3,5-diamine
CID 104703615
2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-N-methylpyridine-3-carboxamide
CID 133473849
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-nitropyridin-2-amine
CID 104703073
2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]benzene-1,2-diamine
CID 104701992

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpyrimidin-2-amine?
The IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpyrimidin-2-amine (CID 104703145) is N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpyrimidin-2-amine.
What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpyrimidin-2-amine?
The canonical SMILES for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpyrimidin-2-amine is Cc1ccnc(NCc2cc(Br)cc3c2OCC3)n1.
What is the InChIKey of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpyrimidin-2-amine?
The InChIKey is FFLBSICUVVCBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O/c1-9-2-4-16-14(18-9)17-8-11-7-12(15)6-10-3-5-19-13(10)11/h2,4,6-7H,3,5,8H2,1H3,(H,16,17,18).
What are the key properties of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpyrimidin-2-amine?
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpyrimidin-2-amine has a molecular weight of 320.19 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpyrimidin-2-amine is sourced from PubChem (CID 104703145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).