N-methyl-6-(7-methyl-1-benzofuran-2-yl)-5-nitropyrimidin-4-amine

C14H12N4O3 — CID 114734671

IUPACN-methyl-6-(7-methyl-1-benzofuran-2-yl)-5-nitropyrimidin-4-amine
SMILESCNc1ncnc(-c2cc3cccc(C)c3o2)c1[N+](=O)[O-]
InChIInChI=1S/C14H12N4O3/c1-8-4-3-5-9-6-10(21-13(8)9)11-12(18(19)20)14(15-2)17-7-16-11/h3-7H,1-2H3,(H,15,16,17)
InChIKeyWDWMJDUUZOFTJR-UHFFFAOYSA-N
MW284.28 g/mol
LogP3.15
Rot. Bonds3

About N-methyl-6-(7-methyl-1-benzofuran-2-yl)-5-nitropyrimidin-4-amine

N-methyl-6-(7-methyl-1-benzofuran-2-yl)-5-nitropyrimidin-4-amine (PubChem CID 114734671) has the molecular formula C14H12N4O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is N-methyl-6-(7-methyl-1-benzofuran-2-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-6-(7-methyl-1-benzofuran-2-yl)-5-nitropyrimidin-4-amine
PubChem CID114734671
Molecular FormulaC14H12N4O3
Molecular Weight284.28 g/mol
Exact Mass284.09
IUPAC NameN-methyl-6-(7-methyl-1-benzofuran-2-yl)-5-nitropyrimidin-4-amine
SMILESCNc1ncnc(-c2cc3cccc(C)c3o2)c1[N+](=O)[O-]
InChIInChI=1S/C14H12N4O3/c1-8-4-3-5-9-6-10(21-13(8)9)11-12(18(19)20)14(15-2)17-7-16-11/h3-7H,1-2H3,(H,15,16,17)
InChIKeyWDWMJDUUZOFTJR-UHFFFAOYSA-N
XLogP3.15
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,5-dimethyl-6-(7-methyl-1-benzofuran-2-yl)pyrimidin-4-amine
CID 114734639
4-chloro-6-(7-chloro-1-benzofuran-2-yl)-5-nitropyrimidine
CID 114734359
4-N-(2,3-dimethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486904
6-N-methyl-4-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23486915
N-methyl-6-(1-methylpyrazol-3-yl)-5-nitropyrimidin-4-amine
CID 103132085
4-N-(2,4-dimethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486905
6-(5-bromo-2-fluorophenyl)-N-methyl-5-nitropyrimidin-4-amine
CID 79742438
4-N-(4-bromo-3-methylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80759625
4-N-(4-chloro-2-methylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23484992
N-methyl-6-(3-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 80885957
N-ethyl-5,6-dimethyl-3-(7-methyl-1-benzofuran-2-yl)pyrazin-2-amine
CID 114734685
1-[3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486043

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-(7-methyl-1-benzofuran-2-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of N-methyl-6-(7-methyl-1-benzofuran-2-yl)-5-nitropyrimidin-4-amine (CID 114734671) is N-methyl-6-(7-methyl-1-benzofuran-2-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-methyl-6-(7-methyl-1-benzofuran-2-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-methyl-6-(7-methyl-1-benzofuran-2-yl)-5-nitropyrimidin-4-amine is CNc1ncnc(-c2cc3cccc(C)c3o2)c1[N+](=O)[O-].
What is the InChIKey of N-methyl-6-(7-methyl-1-benzofuran-2-yl)-5-nitropyrimidin-4-amine?
The InChIKey is WDWMJDUUZOFTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3/c1-8-4-3-5-9-6-10(21-13(8)9)11-12(18(19)20)14(15-2)17-7-16-11/h3-7H,1-2H3,(H,15,16,17).
What are the key properties of N-methyl-6-(7-methyl-1-benzofuran-2-yl)-5-nitropyrimidin-4-amine?
N-methyl-6-(7-methyl-1-benzofuran-2-yl)-5-nitropyrimidin-4-amine has a molecular weight of 284.28 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-(7-methyl-1-benzofuran-2-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 114734671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).