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

C18H25BrN6O3S — CID 24856649

IUPAC1-[5-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-3-[dimethyl(oxo)-λ6-sulfanylidene]urea
SMILESCc1ccc(Nc2ncc(Br)c(N[C@H](C)[C@@H](C)O)n2)cc1NC(=O)N=S(C)(C)=O
InChIInChI=1S/C18H25BrN6O3S/c1-10-6-7-13(8-15(10)23-18(27)25-29(4,5)28)22-17-20-9-14(19)16(24-17)21-11(2)12(3)26/h6-9,11-12,26H,1-5H3,(H,23,27)(H2,20,21,22,24)/t11-,12-/m1/s1
InChIKeyOEYAXZWKRMYYRP-VXGBXAGGSA-N
MW485.41 g/mol
LogP3.73
Rot. Bonds6

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

1-[5-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-3-[dimethyl(oxo)-λ6-sulfanylidene]urea (PubChem CID 24856649) has the molecular formula C18H25BrN6O3S and a molecular weight of 485.41 g/mol. Its IUPAC name is 1-[5-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-3-[dimethyl(oxo)-λ6-sulfanylidene]urea.

Molecular Properties

Compound Name1-[5-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-3-[dimethyl(oxo)-λ6-sulfanylidene]urea
PubChem CID24856649
Molecular FormulaC18H25BrN6O3S
Molecular Weight485.41 g/mol
Exact Mass484.09
IUPAC Name1-[5-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-3-[dimethyl(oxo)-λ6-sulfanylidene]urea
SMILESCc1ccc(Nc2ncc(Br)c(N[C@H](C)[C@@H](C)O)n2)cc1NC(=O)N=S(C)(C)=O
InChIInChI=1S/C18H25BrN6O3S/c1-10-6-7-13(8-15(10)23-18(27)25-29(4,5)28)22-17-20-9-14(19)16(24-17)21-11(2)12(3)26/h6-9,11-12,26H,1-5H3,(H,23,27)(H2,20,21,22,24)/t11-,12-/m1/s1
InChIKeyOEYAXZWKRMYYRP-VXGBXAGGSA-N
XLogP3.73
TPSA128.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-3-[dimethyl(oxo)-λ6-sulfanylidene]urea?
The IUPAC name of 1-[5-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-3-[dimethyl(oxo)-λ6-sulfanylidene]urea (CID 24856649) is 1-[5-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-3-[dimethyl(oxo)-λ6-sulfanylidene]urea.
What is the SMILES notation for 1-[5-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-3-[dimethyl(oxo)-λ6-sulfanylidene]urea?
The canonical SMILES for 1-[5-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-3-[dimethyl(oxo)-λ6-sulfanylidene]urea is Cc1ccc(Nc2ncc(Br)c(N[C@H](C)[C@@H](C)O)n2)cc1NC(=O)N=S(C)(C)=O.
What is the InChIKey of 1-[5-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-3-[dimethyl(oxo)-λ6-sulfanylidene]urea?
The InChIKey is OEYAXZWKRMYYRP-VXGBXAGGSA-N. The full InChI is InChI=1S/C18H25BrN6O3S/c1-10-6-7-13(8-15(10)23-18(27)25-29(4,5)28)22-17-20-9-14(19)16(24-17)21-11(2)12(3)26/h6-9,11-12,26H,1-5H3,(H,23,27)(H2,20,21,22,24)/t11-,12-/m1/s1.
What are the key properties of 1-[5-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-3-[dimethyl(oxo)-λ6-sulfanylidene]urea?
1-[5-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-3-[dimethyl(oxo)-λ6-sulfanylidene]urea has a molecular weight of 485.41 g/mol, XLogP of 3.73, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-3-[dimethyl(oxo)-λ6-sulfanylidene]urea is sourced from PubChem (CID 24856649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).