2-[2-amino-6-(furan-2-yl)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonic acid

C15H12N4O6S — CID 87613952

IUPAC2-[2-amino-6-(furan-2-yl)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(-c2nc(N)nc(-c3ccco3)c2[N+](=O)[O-])c1
InChIInChI=1S/C15H12N4O6S/c1-8-4-5-11(26(22,23)24)9(7-8)12-14(19(20)21)13(18-15(16)17-12)10-3-2-6-25-10/h2-7H,1H3,(H2,16,17,18)(H,22,23,24)
InChIKeyNWOOOERLYIULAV-UHFFFAOYSA-N
MW376.35 g/mol
LogP2.45
Rot. Bonds4

About 2-[2-amino-6-(furan-2-yl)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonic acid

2-[2-amino-6-(furan-2-yl)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonic acid (PubChem CID 87613952) has the molecular formula C15H12N4O6S and a molecular weight of 376.35 g/mol. Its IUPAC name is 2-[2-amino-6-(furan-2-yl)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[2-amino-6-(furan-2-yl)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonic acid
PubChem CID87613952
Molecular FormulaC15H12N4O6S
Molecular Weight376.35 g/mol
Exact Mass376.05
IUPAC Name2-[2-amino-6-(furan-2-yl)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(-c2nc(N)nc(-c3ccco3)c2[N+](=O)[O-])c1
InChIInChI=1S/C15H12N4O6S/c1-8-4-5-11(26(22,23)24)9(7-8)12-14(19(20)21)13(18-15(16)17-12)10-3-2-6-25-10/h2-7H,1H3,(H2,16,17,18)(H,22,23,24)
InChIKeyNWOOOERLYIULAV-UHFFFAOYSA-N
XLogP2.45
TPSA162.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-6-(furan-2-yl)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-[2-amino-6-(furan-2-yl)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonic acid (CID 87613952) is 2-[2-amino-6-(furan-2-yl)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[2-amino-6-(furan-2-yl)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[2-amino-6-(furan-2-yl)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(-c2nc(N)nc(-c3ccco3)c2[N+](=O)[O-])c1.
What is the InChIKey of 2-[2-amino-6-(furan-2-yl)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonic acid?
The InChIKey is NWOOOERLYIULAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O6S/c1-8-4-5-11(26(22,23)24)9(7-8)12-14(19(20)21)13(18-15(16)17-12)10-3-2-6-25-10/h2-7H,1H3,(H2,16,17,18)(H,22,23,24).
What are the key properties of 2-[2-amino-6-(furan-2-yl)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonic acid?
2-[2-amino-6-(furan-2-yl)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonic acid has a molecular weight of 376.35 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-6-(furan-2-yl)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 87613952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).