6-(7-chloro-1-benzofuran-5-yl)-N'-diazenylpyrimidine-4-carboximidamide

C13H9ClN6O — CID 137148161

IUPAC6-(7-chloro-1-benzofuran-5-yl)-N'-diazenylpyrimidine-4-carboximidamide
SMILES[H]/N=N/N=C(N)c1cc(-c2cc(Cl)c3occc3c2)ncn1
InChIInChI=1S/C13H9ClN6O/c14-9-4-8(3-7-1-2-21-12(7)9)10-5-11(18-6-17-10)13(15)19-20-16/h1-6H,(H3,15,16,19)
InChIKeyDPZXDLFNBPPKDO-UHFFFAOYSA-N
MW300.71 g/mol
LogP3.19
Rot. Bonds3

About 6-(7-chloro-1-benzofuran-5-yl)-N'-diazenylpyrimidine-4-carboximidamide

6-(7-chloro-1-benzofuran-5-yl)-N'-diazenylpyrimidine-4-carboximidamide (PubChem CID 137148161) has the molecular formula C13H9ClN6O and a molecular weight of 300.71 g/mol. Its IUPAC name is 6-(7-chloro-1-benzofuran-5-yl)-N'-diazenylpyrimidine-4-carboximidamide.

Molecular Properties

Compound Name6-(7-chloro-1-benzofuran-5-yl)-N'-diazenylpyrimidine-4-carboximidamide
PubChem CID137148161
Molecular FormulaC13H9ClN6O
Molecular Weight300.71 g/mol
Exact Mass300.05
IUPAC Name6-(7-chloro-1-benzofuran-5-yl)-N'-diazenylpyrimidine-4-carboximidamide
SMILES[H]/N=N/N=C(N)c1cc(-c2cc(Cl)c3occc3c2)ncn1
InChIInChI=1S/C13H9ClN6O/c14-9-4-8(3-7-1-2-21-12(7)9)10-5-11(18-6-17-10)13(15)19-20-16/h1-6H,(H3,15,16,19)
InChIKeyDPZXDLFNBPPKDO-UHFFFAOYSA-N
XLogP3.19
TPSA113.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.71
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(1-Benzofuran-5-yl)pyrimidine-2,4-diamine
CID 166632285
N-[(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 123995525
N-[(1S)-1-[3-(5-chloro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 127024429
N-[(1S)-1-[3-(5-amino-6-chloro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 127024481
N-[(1S)-1-[3-(6-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 127035205
N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(3-chloro-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine
CID 127035211
N-[(1S)-1-[3-(4-chloro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 127035926
4-(7-chloro-1-benzofuran-5-yl)-6-(2H-tetrazol-5-yl)pyrimidine
CID 71240752
6-(7-Chloro-5-benzofuranyl)-4-pyrimidinecarboxylic acid
CID 71282720
Methyl 6-(7-chlorobenzofuran-5-yl)pyrimidine-4-carboxylate
CID 71282798
4-[3-chloro-4-(furan-2-yl)phenyl]-6-(2H-tetrazol-5-yl)pyrimidine
CID 117677998
4-Chloro-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidine
CID 123217025

Frequently Asked Questions

What is the IUPAC name of 6-(7-chloro-1-benzofuran-5-yl)-N'-diazenylpyrimidine-4-carboximidamide?
The IUPAC name of 6-(7-chloro-1-benzofuran-5-yl)-N'-diazenylpyrimidine-4-carboximidamide (CID 137148161) is 6-(7-chloro-1-benzofuran-5-yl)-N'-diazenylpyrimidine-4-carboximidamide.
What is the SMILES notation for 6-(7-chloro-1-benzofuran-5-yl)-N'-diazenylpyrimidine-4-carboximidamide?
The canonical SMILES for 6-(7-chloro-1-benzofuran-5-yl)-N'-diazenylpyrimidine-4-carboximidamide is [H]/N=N/N=C(N)c1cc(-c2cc(Cl)c3occc3c2)ncn1.
What is the InChIKey of 6-(7-chloro-1-benzofuran-5-yl)-N'-diazenylpyrimidine-4-carboximidamide?
The InChIKey is DPZXDLFNBPPKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN6O/c14-9-4-8(3-7-1-2-21-12(7)9)10-5-11(18-6-17-10)13(15)19-20-16/h1-6H,(H3,15,16,19).
What are the key properties of 6-(7-chloro-1-benzofuran-5-yl)-N'-diazenylpyrimidine-4-carboximidamide?
6-(7-chloro-1-benzofuran-5-yl)-N'-diazenylpyrimidine-4-carboximidamide has a molecular weight of 300.71 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-chloro-1-benzofuran-5-yl)-N'-diazenylpyrimidine-4-carboximidamide is sourced from PubChem (CID 137148161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).