ethyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]-2-methylpropanoate

C25H26N6O3S — CID 66852175

IUPACethyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)Cc1cccc(CSc2nc(N)c(C#N)c(-c3ccc(NC(C)=O)cc3)n2)n1
InChIInChI=1S/C25H26N6O3S/c1-4-34-24(33)15(2)12-19-6-5-7-20(29-19)14-35-25-30-22(21(13-26)23(27)31-25)17-8-10-18(11-9-17)28-16(3)32/h5-11,15H,4,12,14H2,1-3H3,(H,28,32)(H2,27,30,31)
InChIKeyOBPBIBMFQYAKJG-UHFFFAOYSA-N
MW490.59 g/mol
LogP3.98
Rot. Bonds9

About ethyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]-2-methylpropanoate

ethyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]-2-methylpropanoate (PubChem CID 66852175) has the molecular formula C25H26N6O3S and a molecular weight of 490.59 g/mol. Its IUPAC name is ethyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]-2-methylpropanoate
PubChem CID66852175
Molecular FormulaC25H26N6O3S
Molecular Weight490.59 g/mol
Exact Mass490.18
IUPAC Nameethyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)Cc1cccc(CSc2nc(N)c(C#N)c(-c3ccc(NC(C)=O)cc3)n2)n1
InChIInChI=1S/C25H26N6O3S/c1-4-34-24(33)15(2)12-19-6-5-7-20(29-19)14-35-25-30-22(21(13-26)23(27)31-25)17-8-10-18(11-9-17)28-16(3)32/h5-11,15H,4,12,14H2,1-3H3,(H,28,32)(H2,27,30,31)
InChIKeyOBPBIBMFQYAKJG-UHFFFAOYSA-N
XLogP3.98
TPSA143.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]-2-methylpropanoate?
The IUPAC name of ethyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]-2-methylpropanoate (CID 66852175) is ethyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]-2-methylpropanoate?
The canonical SMILES for ethyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]-2-methylpropanoate is CCOC(=O)C(C)Cc1cccc(CSc2nc(N)c(C#N)c(-c3ccc(NC(C)=O)cc3)n2)n1.
What is the InChIKey of ethyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]-2-methylpropanoate?
The InChIKey is OBPBIBMFQYAKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3S/c1-4-34-24(33)15(2)12-19-6-5-7-20(29-19)14-35-25-30-22(21(13-26)23(27)31-25)17-8-10-18(11-9-17)28-16(3)32/h5-11,15H,4,12,14H2,1-3H3,(H,28,32)(H2,27,30,31).
What are the key properties of ethyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]-2-methylpropanoate?
ethyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]-2-methylpropanoate has a molecular weight of 490.59 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]-2-methylpropanoate is sourced from PubChem (CID 66852175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).