2-[[2-(4-benzylsulfanyl-2-methylanilino)-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide

C25H21BrFN5OS — CID 166118369

IUPAC2-[[2-(4-benzylsulfanyl-2-methylanilino)-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide
SMILESCc1cc(SCc2ccccc2)ccc1Nc1ncc(Br)c(Nc2cccc(F)c2C(N)=O)n1
InChIInChI=1S/C25H21BrFN5OS/c1-15-12-17(34-14-16-6-3-2-4-7-16)10-11-20(15)31-25-29-13-18(26)24(32-25)30-21-9-5-8-19(27)22(21)23(28)33/h2-13H,14H2,1H3,(H2,28,33)(H2,29,30,31,32)
InChIKeyDNJNCASFDGIAEE-UHFFFAOYSA-N
MW538.45 g/mol
LogP6.57
Rot. Bonds8

About 2-[[2-(4-benzylsulfanyl-2-methylanilino)-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide

2-[[2-(4-benzylsulfanyl-2-methylanilino)-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 166118369) has the molecular formula C25H21BrFN5OS and a molecular weight of 538.45 g/mol. Its IUPAC name is 2-[[2-(4-benzylsulfanyl-2-methylanilino)-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide.

Molecular Properties

Compound Name2-[[2-(4-benzylsulfanyl-2-methylanilino)-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide
PubChem CID166118369
Molecular FormulaC25H21BrFN5OS
Molecular Weight538.45 g/mol
Exact Mass537.06
IUPAC Name2-[[2-(4-benzylsulfanyl-2-methylanilino)-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide
SMILESCc1cc(SCc2ccccc2)ccc1Nc1ncc(Br)c(Nc2cccc(F)c2C(N)=O)n1
InChIInChI=1S/C25H21BrFN5OS/c1-15-12-17(34-14-16-6-3-2-4-7-16)10-11-20(15)31-25-29-13-18(26)24(32-25)30-21-9-5-8-19(27)22(21)23(28)33/h2-13H,14H2,1H3,(H2,28,33)(H2,29,30,31,32)
InChIKeyDNJNCASFDGIAEE-UHFFFAOYSA-N
XLogP6.57
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.45
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-benzylsulfanyl-2-methylanilino)-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide?
The IUPAC name of 2-[[2-(4-benzylsulfanyl-2-methylanilino)-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide (CID 166118369) is 2-[[2-(4-benzylsulfanyl-2-methylanilino)-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide.
What is the SMILES notation for 2-[[2-(4-benzylsulfanyl-2-methylanilino)-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide?
The canonical SMILES for 2-[[2-(4-benzylsulfanyl-2-methylanilino)-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide is Cc1cc(SCc2ccccc2)ccc1Nc1ncc(Br)c(Nc2cccc(F)c2C(N)=O)n1.
What is the InChIKey of 2-[[2-(4-benzylsulfanyl-2-methylanilino)-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide?
The InChIKey is DNJNCASFDGIAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrFN5OS/c1-15-12-17(34-14-16-6-3-2-4-7-16)10-11-20(15)31-25-29-13-18(26)24(32-25)30-21-9-5-8-19(27)22(21)23(28)33/h2-13H,14H2,1H3,(H2,28,33)(H2,29,30,31,32).
What are the key properties of 2-[[2-(4-benzylsulfanyl-2-methylanilino)-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide?
2-[[2-(4-benzylsulfanyl-2-methylanilino)-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide has a molecular weight of 538.45 g/mol, XLogP of 6.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-benzylsulfanyl-2-methylanilino)-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 166118369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).