4-N-[4-(benzylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

C27H27FN4O5S — CID 58123153

IUPAC4-N-[4-(benzylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2ncc(F)c(Nc3ccc(CS(=O)(=O)Cc4ccccc4)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C27H27FN4O5S/c1-35-23-13-21(14-24(36-2)25(23)37-3)31-27-29-15-22(28)26(32-27)30-20-11-9-19(10-12-20)17-38(33,34)16-18-7-5-4-6-8-18/h4-15H,16-17H2,1-3H3,(H2,29,30,31,32)
InChIKeyWLGCGHDLQTXVBX-UHFFFAOYSA-N
MW538.60 g/mol
LogP5.24
Rot. Bonds11

About 4-N-[4-(benzylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

4-N-[4-(benzylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 58123153) has the molecular formula C27H27FN4O5S and a molecular weight of 538.60 g/mol. Its IUPAC name is 4-N-[4-(benzylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-(benzylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
PubChem CID58123153
Molecular FormulaC27H27FN4O5S
Molecular Weight538.60 g/mol
Exact Mass538.17
IUPAC Name4-N-[4-(benzylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2ncc(F)c(Nc3ccc(CS(=O)(=O)Cc4ccccc4)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C27H27FN4O5S/c1-35-23-13-21(14-24(36-2)25(23)37-3)31-27-29-15-22(28)26(32-27)30-20-11-9-19(10-12-20)17-38(33,34)16-18-7-5-4-6-8-18/h4-15H,16-17H2,1-3H3,(H2,29,30,31,32)
InChIKeyWLGCGHDLQTXVBX-UHFFFAOYSA-N
XLogP5.24
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(benzylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[4-(benzylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine (CID 58123153) is 4-N-[4-(benzylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[4-(benzylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[4-(benzylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine is COc1cc(Nc2ncc(F)c(Nc3ccc(CS(=O)(=O)Cc4ccccc4)cc3)n2)cc(OC)c1OC.
What is the InChIKey of 4-N-[4-(benzylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is WLGCGHDLQTXVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O5S/c1-35-23-13-21(14-24(36-2)25(23)37-3)31-27-29-15-22(28)26(32-27)30-20-11-9-19(10-12-20)17-38(33,34)16-18-7-5-4-6-8-18/h4-15H,16-17H2,1-3H3,(H2,29,30,31,32).
What are the key properties of 4-N-[4-(benzylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
4-N-[4-(benzylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 538.60 g/mol, XLogP of 5.24, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(benzylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 58123153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).