ethyl N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-methyl-oxo-λ6-sulfanylidene]carbamate

C20H28BrN5O4S — CID 59673986

About ethyl N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-methyl-oxo-λ6-sulfanylidene]carbamate

ethyl N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 59673986) has the molecular formula C20H28BrN5O4S and a molecular weight of 514.45 g/mol. Its IUPAC name is ethyl N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

• Compound Name: ethyl N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
• PubChem CID: 59673986
• Molecular Formula: C20H28BrN5O4S
• Molecular Weight: 514.45 g/mol
• Exact Mass: 513.10
• IUPAC Name: ethyl N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
• SMILES: CCOC(=O)N=S(C)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)C(C)(C)O)n2)cc1C
• InChI: InChI=1S/C20H28BrN5O4S/c1-7-30-19(27)26-31(6,29)16-9-8-14(10-12(16)2)24-18-22-11-15(21)17(25-18)23-13(3)20(4,5)28/h8-11,13,28H,7H2,1-6H3,(H2,22,23,24,25)/t13-,31?/m1/s1
• InChIKey: QRFLQPASPZXMRX-BWFPZVSSSA-N
• XLogP: 4.48
• TPSA: 125.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.45
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

The IUPAC name of ethyl N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (CID 59673986) is ethyl N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.

What is the SMILES notation for ethyl N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

The canonical SMILES for ethyl N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is CCOC(=O)N=S(C)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)C(C)(C)O)n2)cc1C.

What is the InChIKey of ethyl N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

The InChIKey is QRFLQPASPZXMRX-BWFPZVSSSA-N. The full InChI is InChI=1S/C20H28BrN5O4S/c1-7-30-19(27)26-31(6,29)16-9-8-14(10-12(16)2)24-18-22-11-15(21)17(25-18)23-13(3)20(4,5)28/h8-11,13,28H,7H2,1-6H3,(H2,22,23,24,25)/t13-,31?/m1/s1.

What are the key properties of ethyl N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

ethyl N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 514.45 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 59673986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).