2-[[5-bromo-2-(4-methylsulfanylanilino)pyrimidin-4-yl]amino]propan-1-ol

C14H17BrN4OS — CID 67156567

IUPAC2-[[5-bromo-2-(4-methylsulfanylanilino)pyrimidin-4-yl]amino]propan-1-ol
SMILESCSc1ccc(Nc2ncc(Br)c(NC(C)CO)n2)cc1
InChIInChI=1S/C14H17BrN4OS/c1-9(8-20)17-13-12(15)7-16-14(19-13)18-10-3-5-11(21-2)6-4-10/h3-7,9,20H,8H2,1-2H3,(H2,16,17,18,19)
InChIKeyLZMWEXARLFVQIZ-UHFFFAOYSA-N
MW369.29 g/mol
LogP3.50
Rot. Bonds6

About 2-[[5-bromo-2-(4-methylsulfanylanilino)pyrimidin-4-yl]amino]propan-1-ol

2-[[5-bromo-2-(4-methylsulfanylanilino)pyrimidin-4-yl]amino]propan-1-ol (PubChem CID 67156567) has the molecular formula C14H17BrN4OS and a molecular weight of 369.29 g/mol. Its IUPAC name is 2-[[5-bromo-2-(4-methylsulfanylanilino)pyrimidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name2-[[5-bromo-2-(4-methylsulfanylanilino)pyrimidin-4-yl]amino]propan-1-ol
PubChem CID67156567
Molecular FormulaC14H17BrN4OS
Molecular Weight369.29 g/mol
Exact Mass368.03
IUPAC Name2-[[5-bromo-2-(4-methylsulfanylanilino)pyrimidin-4-yl]amino]propan-1-ol
SMILESCSc1ccc(Nc2ncc(Br)c(NC(C)CO)n2)cc1
InChIInChI=1S/C14H17BrN4OS/c1-9(8-20)17-13-12(15)7-16-14(19-13)18-10-3-5-11(21-2)6-4-10/h3-7,9,20H,8H2,1-2H3,(H2,16,17,18,19)
InChIKeyLZMWEXARLFVQIZ-UHFFFAOYSA-N
XLogP3.50
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-(4-methylsulfanylanilino)pyrimidin-4-yl]amino]propan-1-ol?
The IUPAC name of 2-[[5-bromo-2-(4-methylsulfanylanilino)pyrimidin-4-yl]amino]propan-1-ol (CID 67156567) is 2-[[5-bromo-2-(4-methylsulfanylanilino)pyrimidin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 2-[[5-bromo-2-(4-methylsulfanylanilino)pyrimidin-4-yl]amino]propan-1-ol?
The canonical SMILES for 2-[[5-bromo-2-(4-methylsulfanylanilino)pyrimidin-4-yl]amino]propan-1-ol is CSc1ccc(Nc2ncc(Br)c(NC(C)CO)n2)cc1.
What is the InChIKey of 2-[[5-bromo-2-(4-methylsulfanylanilino)pyrimidin-4-yl]amino]propan-1-ol?
The InChIKey is LZMWEXARLFVQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4OS/c1-9(8-20)17-13-12(15)7-16-14(19-13)18-10-3-5-11(21-2)6-4-10/h3-7,9,20H,8H2,1-2H3,(H2,16,17,18,19).
What are the key properties of 2-[[5-bromo-2-(4-methylsulfanylanilino)pyrimidin-4-yl]amino]propan-1-ol?
2-[[5-bromo-2-(4-methylsulfanylanilino)pyrimidin-4-yl]amino]propan-1-ol has a molecular weight of 369.29 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-(4-methylsulfanylanilino)pyrimidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 67156567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).