5-bromo-2-chloro-4-[3-fluoro-2-[(sulfinoamino)methyl]anilino]pyrimidine

C11H9BrClFN4O2S — CID 162715788

IUPAC5-bromo-2-chloro-4-[3-fluoro-2-[(sulfinoamino)methyl]anilino]pyrimidine
SMILESO=S(O)NCc1c(F)cccc1Nc1nc(Cl)ncc1Br
InChIInChI=1S/C11H9BrClFN4O2S/c12-7-5-15-11(13)18-10(7)17-9-3-1-2-8(14)6(9)4-16-21(19)20/h1-3,5,16H,4H2,(H,19,20)(H,15,17,18)
InChIKeyNNAMDSIAEHRAGV-UHFFFAOYSA-N
MW395.64 g/mol
LogP3.00
Rot. Bonds5

About 5-bromo-2-chloro-4-[3-fluoro-2-[(sulfinoamino)methyl]anilino]pyrimidine

5-bromo-2-chloro-4-[3-fluoro-2-[(sulfinoamino)methyl]anilino]pyrimidine (PubChem CID 162715788) has the molecular formula C11H9BrClFN4O2S and a molecular weight of 395.64 g/mol. Its IUPAC name is 5-bromo-2-chloro-4-[3-fluoro-2-[(sulfinoamino)methyl]anilino]pyrimidine.

Molecular Properties

Compound Name5-bromo-2-chloro-4-[3-fluoro-2-[(sulfinoamino)methyl]anilino]pyrimidine
PubChem CID162715788
Molecular FormulaC11H9BrClFN4O2S
Molecular Weight395.64 g/mol
Exact Mass393.93
IUPAC Name5-bromo-2-chloro-4-[3-fluoro-2-[(sulfinoamino)methyl]anilino]pyrimidine
SMILESO=S(O)NCc1c(F)cccc1Nc1nc(Cl)ncc1Br
InChIInChI=1S/C11H9BrClFN4O2S/c12-7-5-15-11(13)18-10(7)17-9-3-1-2-8(14)6(9)4-16-21(19)20/h1-3,5,16H,4H2,(H,19,20)(H,15,17,18)
InChIKeyNNAMDSIAEHRAGV-UHFFFAOYSA-N
XLogP3.00
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.64
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-4-[3-fluoro-2-[(sulfinoamino)methyl]anilino]pyrimidine?
The IUPAC name of 5-bromo-2-chloro-4-[3-fluoro-2-[(sulfinoamino)methyl]anilino]pyrimidine (CID 162715788) is 5-bromo-2-chloro-4-[3-fluoro-2-[(sulfinoamino)methyl]anilino]pyrimidine.
What is the SMILES notation for 5-bromo-2-chloro-4-[3-fluoro-2-[(sulfinoamino)methyl]anilino]pyrimidine?
The canonical SMILES for 5-bromo-2-chloro-4-[3-fluoro-2-[(sulfinoamino)methyl]anilino]pyrimidine is O=S(O)NCc1c(F)cccc1Nc1nc(Cl)ncc1Br.
What is the InChIKey of 5-bromo-2-chloro-4-[3-fluoro-2-[(sulfinoamino)methyl]anilino]pyrimidine?
The InChIKey is NNAMDSIAEHRAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClFN4O2S/c12-7-5-15-11(13)18-10(7)17-9-3-1-2-8(14)6(9)4-16-21(19)20/h1-3,5,16H,4H2,(H,19,20)(H,15,17,18).
What are the key properties of 5-bromo-2-chloro-4-[3-fluoro-2-[(sulfinoamino)methyl]anilino]pyrimidine?
5-bromo-2-chloro-4-[3-fluoro-2-[(sulfinoamino)methyl]anilino]pyrimidine has a molecular weight of 395.64 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-4-[3-fluoro-2-[(sulfinoamino)methyl]anilino]pyrimidine is sourced from PubChem (CID 162715788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).