2-N-(4-benzylsulfanyl-2-methylphenyl)-5-bromo-4-N-spiro[2.4]heptan-7-ylpyrimidine-2,4-diamine

C25H27BrN4S — CID 166117845

IUPAC2-N-(4-benzylsulfanyl-2-methylphenyl)-5-bromo-4-N-spiro[2.4]heptan-7-ylpyrimidine-2,4-diamine
SMILESCc1cc(SCc2ccccc2)ccc1Nc1ncc(Br)c(NC2CCCC23CC3)n1
InChIInChI=1S/C25H27BrN4S/c1-17-14-19(31-16-18-6-3-2-4-7-18)9-10-21(17)28-24-27-15-20(26)23(30-24)29-22-8-5-11-25(22)12-13-25/h2-4,6-7,9-10,14-15,22H,5,8,11-13,16H2,1H3,(H2,27,28,29,30)
InChIKeyFSHUEIDGOMOHBT-UHFFFAOYSA-N
MW495.49 g/mol
LogP7.33
Rot. Bonds7

About 2-N-(4-benzylsulfanyl-2-methylphenyl)-5-bromo-4-N-spiro[2.4]heptan-7-ylpyrimidine-2,4-diamine

2-N-(4-benzylsulfanyl-2-methylphenyl)-5-bromo-4-N-spiro[2.4]heptan-7-ylpyrimidine-2,4-diamine (PubChem CID 166117845) has the molecular formula C25H27BrN4S and a molecular weight of 495.49 g/mol. Its IUPAC name is 2-N-(4-benzylsulfanyl-2-methylphenyl)-5-bromo-4-N-spiro[2.4]heptan-7-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-benzylsulfanyl-2-methylphenyl)-5-bromo-4-N-spiro[2.4]heptan-7-ylpyrimidine-2,4-diamine
PubChem CID166117845
Molecular FormulaC25H27BrN4S
Molecular Weight495.49 g/mol
Exact Mass494.11
IUPAC Name2-N-(4-benzylsulfanyl-2-methylphenyl)-5-bromo-4-N-spiro[2.4]heptan-7-ylpyrimidine-2,4-diamine
SMILESCc1cc(SCc2ccccc2)ccc1Nc1ncc(Br)c(NC2CCCC23CC3)n1
InChIInChI=1S/C25H27BrN4S/c1-17-14-19(31-16-18-6-3-2-4-7-18)9-10-21(17)28-24-27-15-20(26)23(30-24)29-22-8-5-11-25(22)12-13-25/h2-4,6-7,9-10,14-15,22H,5,8,11-13,16H2,1H3,(H2,27,28,29,30)
InChIKeyFSHUEIDGOMOHBT-UHFFFAOYSA-N
XLogP7.33
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.49
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-benzylsulfanyl-2-methylphenyl)-5-bromo-4-N-spiro[2.4]heptan-7-ylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-benzylsulfanyl-2-methylphenyl)-5-bromo-4-N-spiro[2.4]heptan-7-ylpyrimidine-2,4-diamine (CID 166117845) is 2-N-(4-benzylsulfanyl-2-methylphenyl)-5-bromo-4-N-spiro[2.4]heptan-7-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-benzylsulfanyl-2-methylphenyl)-5-bromo-4-N-spiro[2.4]heptan-7-ylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-benzylsulfanyl-2-methylphenyl)-5-bromo-4-N-spiro[2.4]heptan-7-ylpyrimidine-2,4-diamine is Cc1cc(SCc2ccccc2)ccc1Nc1ncc(Br)c(NC2CCCC23CC3)n1.
What is the InChIKey of 2-N-(4-benzylsulfanyl-2-methylphenyl)-5-bromo-4-N-spiro[2.4]heptan-7-ylpyrimidine-2,4-diamine?
The InChIKey is FSHUEIDGOMOHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4S/c1-17-14-19(31-16-18-6-3-2-4-7-18)9-10-21(17)28-24-27-15-20(26)23(30-24)29-22-8-5-11-25(22)12-13-25/h2-4,6-7,9-10,14-15,22H,5,8,11-13,16H2,1H3,(H2,27,28,29,30).
What are the key properties of 2-N-(4-benzylsulfanyl-2-methylphenyl)-5-bromo-4-N-spiro[2.4]heptan-7-ylpyrimidine-2,4-diamine?
2-N-(4-benzylsulfanyl-2-methylphenyl)-5-bromo-4-N-spiro[2.4]heptan-7-ylpyrimidine-2,4-diamine has a molecular weight of 495.49 g/mol, XLogP of 7.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-benzylsulfanyl-2-methylphenyl)-5-bromo-4-N-spiro[2.4]heptan-7-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 166117845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).