methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]sulfanylpyrimidin-4-yl]-2-ethoxy-4-methylbenzoate

C29H36N4O6S — CID 59224648

IUPACmethyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]sulfanylpyrimidin-4-yl]-2-ethoxy-4-methylbenzoate
SMILESCCOc1cc(C)c(-c2cc(Sc3cccc(OCCCNC(=O)OC(C)(C)C)c3)nc(N)n2)cc1C(=O)OC
InChIInChI=1S/C29H36N4O6S/c1-7-37-24-14-18(2)21(16-22(24)26(34)36-6)23-17-25(33-27(30)32-23)40-20-11-8-10-19(15-20)38-13-9-12-31-28(35)39-29(3,4)5/h8,10-11,14-17H,7,9,12-13H2,1-6H3,(H,31,35)(H2,30,32,33)
InChIKeyOSIJLFSXVKSHQH-UHFFFAOYSA-N
MW568.70 g/mol
LogP5.66
Rot. Bonds11

About methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]sulfanylpyrimidin-4-yl]-2-ethoxy-4-methylbenzoate

methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]sulfanylpyrimidin-4-yl]-2-ethoxy-4-methylbenzoate (PubChem CID 59224648) has the molecular formula C29H36N4O6S and a molecular weight of 568.70 g/mol. Its IUPAC name is methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]sulfanylpyrimidin-4-yl]-2-ethoxy-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]sulfanylpyrimidin-4-yl]-2-ethoxy-4-methylbenzoate
PubChem CID59224648
Molecular FormulaC29H36N4O6S
Molecular Weight568.70 g/mol
Exact Mass568.24
IUPAC Namemethyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]sulfanylpyrimidin-4-yl]-2-ethoxy-4-methylbenzoate
SMILESCCOc1cc(C)c(-c2cc(Sc3cccc(OCCCNC(=O)OC(C)(C)C)c3)nc(N)n2)cc1C(=O)OC
InChIInChI=1S/C29H36N4O6S/c1-7-37-24-14-18(2)21(16-22(24)26(34)36-6)23-17-25(33-27(30)32-23)40-20-11-8-10-19(15-20)38-13-9-12-31-28(35)39-29(3,4)5/h8,10-11,14-17H,7,9,12-13H2,1-6H3,(H,31,35)(H2,30,32,33)
InChIKeyOSIJLFSXVKSHQH-UHFFFAOYSA-N
XLogP5.66
TPSA134.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.70
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]sulfanylpyrimidin-4-yl]-2-ethoxy-4-methylbenzoate?
The IUPAC name of methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]sulfanylpyrimidin-4-yl]-2-ethoxy-4-methylbenzoate (CID 59224648) is methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]sulfanylpyrimidin-4-yl]-2-ethoxy-4-methylbenzoate.
What is the SMILES notation for methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]sulfanylpyrimidin-4-yl]-2-ethoxy-4-methylbenzoate?
The canonical SMILES for methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]sulfanylpyrimidin-4-yl]-2-ethoxy-4-methylbenzoate is CCOc1cc(C)c(-c2cc(Sc3cccc(OCCCNC(=O)OC(C)(C)C)c3)nc(N)n2)cc1C(=O)OC.
What is the InChIKey of methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]sulfanylpyrimidin-4-yl]-2-ethoxy-4-methylbenzoate?
The InChIKey is OSIJLFSXVKSHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O6S/c1-7-37-24-14-18(2)21(16-22(24)26(34)36-6)23-17-25(33-27(30)32-23)40-20-11-8-10-19(15-20)38-13-9-12-31-28(35)39-29(3,4)5/h8,10-11,14-17H,7,9,12-13H2,1-6H3,(H,31,35)(H2,30,32,33).
What are the key properties of methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]sulfanylpyrimidin-4-yl]-2-ethoxy-4-methylbenzoate?
methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]sulfanylpyrimidin-4-yl]-2-ethoxy-4-methylbenzoate has a molecular weight of 568.70 g/mol, XLogP of 5.66, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]sulfanylpyrimidin-4-yl]-2-ethoxy-4-methylbenzoate is sourced from PubChem (CID 59224648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).