1-[4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-3-[dimethyl(oxo)-λ6-sulfanylidene]urea

C17H23BrN6O3S — CID 24856571

IUPAC1-[4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-3-[dimethyl(oxo)-λ6-sulfanylidene]urea
SMILESC[C@@H](O)[C@@H](C)Nc1nc(Nc2ccc(NC(=O)N=S(C)(C)=O)cc2)ncc1Br
InChIInChI=1S/C17H23BrN6O3S/c1-10(11(2)25)20-15-14(18)9-19-16(23-15)21-12-5-7-13(8-6-12)22-17(26)24-28(3,4)27/h5-11,25H,1-4H3,(H,22,26)(H2,19,20,21,23)/t10-,11-/m1/s1
InChIKeyYZOZSOUCAFTHOV-GHMZBOCLSA-N
MW471.38 g/mol
LogP3.42
Rot. Bonds6

About 1-[4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-3-[dimethyl(oxo)-λ6-sulfanylidene]urea

1-[4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-3-[dimethyl(oxo)-λ6-sulfanylidene]urea (PubChem CID 24856571) has the molecular formula C17H23BrN6O3S and a molecular weight of 471.38 g/mol. Its IUPAC name is 1-[4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-3-[dimethyl(oxo)-λ6-sulfanylidene]urea.

Molecular Properties

Compound Name1-[4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-3-[dimethyl(oxo)-λ6-sulfanylidene]urea
PubChem CID24856571
Molecular FormulaC17H23BrN6O3S
Molecular Weight471.38 g/mol
Exact Mass470.07
IUPAC Name1-[4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-3-[dimethyl(oxo)-λ6-sulfanylidene]urea
SMILESC[C@@H](O)[C@@H](C)Nc1nc(Nc2ccc(NC(=O)N=S(C)(C)=O)cc2)ncc1Br
InChIInChI=1S/C17H23BrN6O3S/c1-10(11(2)25)20-15-14(18)9-19-16(23-15)21-12-5-7-13(8-6-12)22-17(26)24-28(3,4)27/h5-11,25H,1-4H3,(H,22,26)(H2,19,20,21,23)/t10-,11-/m1/s1
InChIKeyYZOZSOUCAFTHOV-GHMZBOCLSA-N
XLogP3.42
TPSA128.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-3-[dimethyl(oxo)-λ6-sulfanylidene]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-3-[dimethyl(oxo)-λ6-sulfanylidene]urea?
The IUPAC name of 1-[4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-3-[dimethyl(oxo)-λ6-sulfanylidene]urea (CID 24856571) is 1-[4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-3-[dimethyl(oxo)-λ6-sulfanylidene]urea.
What is the SMILES notation for 1-[4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-3-[dimethyl(oxo)-λ6-sulfanylidene]urea?
The canonical SMILES for 1-[4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-3-[dimethyl(oxo)-λ6-sulfanylidene]urea is C[C@@H](O)[C@@H](C)Nc1nc(Nc2ccc(NC(=O)N=S(C)(C)=O)cc2)ncc1Br.
What is the InChIKey of 1-[4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-3-[dimethyl(oxo)-λ6-sulfanylidene]urea?
The InChIKey is YZOZSOUCAFTHOV-GHMZBOCLSA-N. The full InChI is InChI=1S/C17H23BrN6O3S/c1-10(11(2)25)20-15-14(18)9-19-16(23-15)21-12-5-7-13(8-6-12)22-17(26)24-28(3,4)27/h5-11,25H,1-4H3,(H,22,26)(H2,19,20,21,23)/t10-,11-/m1/s1.
What are the key properties of 1-[4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-3-[dimethyl(oxo)-λ6-sulfanylidene]urea?
1-[4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-3-[dimethyl(oxo)-λ6-sulfanylidene]urea has a molecular weight of 471.38 g/mol, XLogP of 3.42, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-3-[dimethyl(oxo)-λ6-sulfanylidene]urea is sourced from PubChem (CID 24856571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).