tert-butyl 6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]pyridine-2-carboxylate

C24H24N6O3S — CID 66851957

IUPACtert-butyl 6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]pyridine-2-carboxylate
SMILESCC(=O)Nc1ccc(-c2nc(SCc3cccc(C(=O)OC(C)(C)C)n3)nc(N)c2C#N)cc1
InChIInChI=1S/C24H24N6O3S/c1-14(31)27-16-10-8-15(9-11-16)20-18(12-25)21(26)30-23(29-20)34-13-17-6-5-7-19(28-17)22(32)33-24(2,3)4/h5-11H,13H2,1-4H3,(H,27,31)(H2,26,29,30)
InChIKeyYTOXHZZJZDMBDZ-UHFFFAOYSA-N
MW476.56 g/mol
LogP4.20
Rot. Bonds6

About tert-butyl 6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]pyridine-2-carboxylate

tert-butyl 6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]pyridine-2-carboxylate (PubChem CID 66851957) has the molecular formula C24H24N6O3S and a molecular weight of 476.56 g/mol. Its IUPAC name is tert-butyl 6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]pyridine-2-carboxylate
PubChem CID66851957
Molecular FormulaC24H24N6O3S
Molecular Weight476.56 g/mol
Exact Mass476.16
IUPAC Nametert-butyl 6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]pyridine-2-carboxylate
SMILESCC(=O)Nc1ccc(-c2nc(SCc3cccc(C(=O)OC(C)(C)C)n3)nc(N)c2C#N)cc1
InChIInChI=1S/C24H24N6O3S/c1-14(31)27-16-10-8-15(9-11-16)20-18(12-25)21(26)30-23(29-20)34-13-17-6-5-7-19(28-17)22(32)33-24(2,3)4/h5-11H,13H2,1-4H3,(H,27,31)(H2,26,29,30)
InChIKeyYTOXHZZJZDMBDZ-UHFFFAOYSA-N
XLogP4.20
TPSA143.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]pyridine-2-carboxylate (CID 66851957) is tert-butyl 6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]pyridine-2-carboxylate is CC(=O)Nc1ccc(-c2nc(SCc3cccc(C(=O)OC(C)(C)C)n3)nc(N)c2C#N)cc1.
What is the InChIKey of tert-butyl 6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]pyridine-2-carboxylate?
The InChIKey is YTOXHZZJZDMBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3S/c1-14(31)27-16-10-8-15(9-11-16)20-18(12-25)21(26)30-23(29-20)34-13-17-6-5-7-19(28-17)22(32)33-24(2,3)4/h5-11H,13H2,1-4H3,(H,27,31)(H2,26,29,30).
What are the key properties of tert-butyl 6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]pyridine-2-carboxylate?
tert-butyl 6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]pyridine-2-carboxylate has a molecular weight of 476.56 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]pyridine-2-carboxylate is sourced from PubChem (CID 66851957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).