4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-ethylpyrimidine-4,6-diamine

C15H17BrN4O — CID 104703609

IUPAC4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-ethylpyrimidine-4,6-diamine
SMILESCCNc1cc(NCc2cc(Br)cc3c2OCC3)ncn1
InChIInChI=1S/C15H17BrN4O/c1-2-17-13-7-14(20-9-19-13)18-8-11-6-12(16)5-10-3-4-21-15(10)11/h5-7,9H,2-4,8H2,1H3,(H2,17,18,19,20)
InChIKeyOVGSWJQHRKSEMM-UHFFFAOYSA-N
MW349.23 g/mol
LogP3.22
Rot. Bonds5

About 4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-ethylpyrimidine-4,6-diamine

4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-ethylpyrimidine-4,6-diamine (PubChem CID 104703609) has the molecular formula C15H17BrN4O and a molecular weight of 349.23 g/mol. Its IUPAC name is 4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-ethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-ethylpyrimidine-4,6-diamine
PubChem CID104703609
Molecular FormulaC15H17BrN4O
Molecular Weight349.23 g/mol
Exact Mass348.06
IUPAC Name4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-ethylpyrimidine-4,6-diamine
SMILESCCNc1cc(NCc2cc(Br)cc3c2OCC3)ncn1
InChIInChI=1S/C15H17BrN4O/c1-2-17-13-7-14(20-9-19-13)18-8-11-6-12(16)5-10-3-4-21-15(10)11/h5-7,9H,2-4,8H2,1H3,(H2,17,18,19,20)
InChIKeyOVGSWJQHRKSEMM-UHFFFAOYSA-N
XLogP3.22
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-ethylpyrimidine-4,6-diamine with MolForge

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Related Compounds

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]-5-methylpyridin-2-amine
CID 104703077
2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-methylpyrazine-2,6-diamine
CID 104703596
4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1H-pyrimidin-6-one
CID 136976924
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]-4-methylpyrimidin-2-amine
CID 104703145
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-nitropyridin-2-amine
CID 104703157
3-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 133473855
5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-N-methylpyridine-3,5-diamine
CID 104703615
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]-6-chloro-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 104703597
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-dichloro-4-methylaniline
CID 104726673

Frequently Asked Questions

What is the IUPAC name of 4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-ethylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-ethylpyrimidine-4,6-diamine (CID 104703609) is 4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-ethylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-ethylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-ethylpyrimidine-4,6-diamine is CCNc1cc(NCc2cc(Br)cc3c2OCC3)ncn1.
What is the InChIKey of 4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-ethylpyrimidine-4,6-diamine?
The InChIKey is OVGSWJQHRKSEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O/c1-2-17-13-7-14(20-9-19-13)18-8-11-6-12(16)5-10-3-4-21-15(10)11/h5-7,9H,2-4,8H2,1H3,(H2,17,18,19,20).
What are the key properties of 4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-ethylpyrimidine-4,6-diamine?
4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-ethylpyrimidine-4,6-diamine has a molecular weight of 349.23 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-ethylpyrimidine-4,6-diamine is sourced from PubChem (CID 104703609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).