[4-fluoro-3-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]carbamic acid

C13H11FN4O3S — CID 90374373

IUPAC[4-fluoro-3-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]carbamic acid
SMILESCSc1ncc(C=O)c(Nc2cc(NC(=O)O)ccc2F)n1
InChIInChI=1S/C13H11FN4O3S/c1-22-12-15-5-7(6-19)11(18-12)17-10-4-8(16-13(20)21)2-3-9(10)14/h2-6,16H,1H3,(H,20,21)(H,15,17,18)
InChIKeyIHQBGHGYNLVZSM-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.98
Rot. Bonds5

About [4-fluoro-3-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]carbamic acid

[4-fluoro-3-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]carbamic acid (PubChem CID 90374373) has the molecular formula C13H11FN4O3S and a molecular weight of 322.32 g/mol. Its IUPAC name is [4-fluoro-3-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-fluoro-3-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]carbamic acid
PubChem CID90374373
Molecular FormulaC13H11FN4O3S
Molecular Weight322.32 g/mol
Exact Mass322.05
IUPAC Name[4-fluoro-3-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]carbamic acid
SMILESCSc1ncc(C=O)c(Nc2cc(NC(=O)O)ccc2F)n1
InChIInChI=1S/C13H11FN4O3S/c1-22-12-15-5-7(6-19)11(18-12)17-10-4-8(16-13(20)21)2-3-9(10)14/h2-6,16H,1H3,(H,20,21)(H,15,17,18)
InChIKeyIHQBGHGYNLVZSM-UHFFFAOYSA-N
XLogP2.98
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]carbamic acid?
The IUPAC name of [4-fluoro-3-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]carbamic acid (CID 90374373) is [4-fluoro-3-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]carbamic acid.
What is the SMILES notation for [4-fluoro-3-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]carbamic acid?
The canonical SMILES for [4-fluoro-3-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]carbamic acid is CSc1ncc(C=O)c(Nc2cc(NC(=O)O)ccc2F)n1.
What is the InChIKey of [4-fluoro-3-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]carbamic acid?
The InChIKey is IHQBGHGYNLVZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4O3S/c1-22-12-15-5-7(6-19)11(18-12)17-10-4-8(16-13(20)21)2-3-9(10)14/h2-6,16H,1H3,(H,20,21)(H,15,17,18).
What are the key properties of [4-fluoro-3-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]carbamic acid?
[4-fluoro-3-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]carbamic acid has a molecular weight of 322.32 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]carbamic acid is sourced from PubChem (CID 90374373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).