ethyl N-[[3-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-iodopyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate

C17H22IN5O4S — CID 59550866

About ethyl N-[[3-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-iodopyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate

ethyl N-[[3-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-iodopyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 59550866) has the molecular formula C17H22IN5O4S and a molecular weight of 519.37 g/mol. Its IUPAC name is ethyl N-[[3-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-iodopyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

• Compound Name: ethyl N-[[3-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-iodopyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
• PubChem CID: 59550866
• Molecular Formula: C17H22IN5O4S
• Molecular Weight: 519.37 g/mol
• Exact Mass: 519.04
• IUPAC Name: ethyl N-[[3-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-iodopyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
• SMILES: CCOC(=O)N=S(C)(=O)c1cccc(Nc2ncc(I)c(N[C@H](C)CO)n2)c1
• InChI: InChI=1S/C17H22IN5O4S/c1-4-27-17(25)23-28(3,26)13-7-5-6-12(8-13)21-16-19-9-14(18)15(22-16)20-11(2)10-24/h5-9,11,24H,4,10H2,1-3H3,(H2,19,20,21,22)/t11-,28?/m1/s1
• InChIKey: OAWNTUYEMKYJDK-XQSUJFPPSA-N
• XLogP: 3.23
• TPSA: 125.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.37
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[3-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-iodopyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

The IUPAC name of ethyl N-[[3-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-iodopyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (CID 59550866) is ethyl N-[[3-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-iodopyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.

What is the SMILES notation for ethyl N-[[3-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-iodopyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

The canonical SMILES for ethyl N-[[3-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-iodopyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is CCOC(=O)N=S(C)(=O)c1cccc(Nc2ncc(I)c(N[C@H](C)CO)n2)c1.

What is the InChIKey of ethyl N-[[3-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-iodopyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

The InChIKey is OAWNTUYEMKYJDK-XQSUJFPPSA-N. The full InChI is InChI=1S/C17H22IN5O4S/c1-4-27-17(25)23-28(3,26)13-7-5-6-12(8-13)21-16-19-9-14(18)15(22-16)20-11(2)10-24/h5-9,11,24H,4,10H2,1-3H3,(H2,19,20,21,22)/t11-,28?/m1/s1.

What are the key properties of ethyl N-[[3-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-iodopyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

ethyl N-[[3-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-iodopyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 519.37 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[[3-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-iodopyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 59550866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).