2-[4-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]phenyl]pyrimidine

C23H16FN4O4S- — CID 175109827

IUPAC2-[4-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]phenyl]pyrimidine
SMILESO=C(Nc1ccc(O)c(N(c2ccc(F)cc2)S(=O)[O-])c1)c1ccc(-c2ncccn2)cc1
InChIInChI=1S/C23H17FN4O4S/c24-17-6-9-19(10-7-17)28(33(31)32)20-14-18(8-11-21(20)29)27-23(30)16-4-2-15(3-5-16)22-25-12-1-13-26-22/h1-14,29H,(H,27,30)(H,31,32)/p-1
InChIKeyMPNPLFLAWIOPET-UHFFFAOYSA-M
MW463.47 g/mol
LogP4.17
Rot. Bonds6

About 2-[4-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]phenyl]pyrimidine

2-[4-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]phenyl]pyrimidine (PubChem CID 175109827) has the molecular formula C23H16FN4O4S- and a molecular weight of 463.47 g/mol. Its IUPAC name is 2-[4-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]phenyl]pyrimidine.

Molecular Properties

Compound Name2-[4-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]phenyl]pyrimidine
PubChem CID175109827
Molecular FormulaC23H16FN4O4S-
Molecular Weight463.47 g/mol
Exact Mass463.09
IUPAC Name2-[4-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]phenyl]pyrimidine
SMILESO=C(Nc1ccc(O)c(N(c2ccc(F)cc2)S(=O)[O-])c1)c1ccc(-c2ncccn2)cc1
InChIInChI=1S/C23H17FN4O4S/c24-17-6-9-19(10-7-17)28(33(31)32)20-14-18(8-11-21(20)29)27-23(30)16-4-2-15(3-5-16)22-25-12-1-13-26-22/h1-14,29H,(H,27,30)(H,31,32)/p-1
InChIKeyMPNPLFLAWIOPET-UHFFFAOYSA-M
XLogP4.17
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]phenyl]pyrimidine?
The IUPAC name of 2-[4-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]phenyl]pyrimidine (CID 175109827) is 2-[4-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]phenyl]pyrimidine.
What is the SMILES notation for 2-[4-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]phenyl]pyrimidine?
The canonical SMILES for 2-[4-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]phenyl]pyrimidine is O=C(Nc1ccc(O)c(N(c2ccc(F)cc2)S(=O)[O-])c1)c1ccc(-c2ncccn2)cc1.
What is the InChIKey of 2-[4-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]phenyl]pyrimidine?
The InChIKey is MPNPLFLAWIOPET-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H17FN4O4S/c24-17-6-9-19(10-7-17)28(33(31)32)20-14-18(8-11-21(20)29)27-23(30)16-4-2-15(3-5-16)22-25-12-1-13-26-22/h1-14,29H,(H,27,30)(H,31,32)/p-1.
What are the key properties of 2-[4-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]phenyl]pyrimidine?
2-[4-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]phenyl]pyrimidine has a molecular weight of 463.47 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]phenyl]pyrimidine is sourced from PubChem (CID 175109827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).