2-(pyrimidin-2-ylamino)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid

C27H41N3O2S — CID 58167721

IUPAC2-(pyrimidin-2-ylamino)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CSCC(Nc1ncccn1)C(=O)O
InChIInChI=1S/C27H41N3O2S/c1-21(2)10-6-11-22(3)12-7-13-23(4)14-8-15-24(5)16-19-33-20-25(26(31)32)30-27-28-17-9-18-29-27/h9-10,12,14,16-18,25H,6-8,11,13,15,19-20H2,1-5H3,(H,31,32)(H,28,29,30)/b22-12+,23-14+,24-16+
InChIKeyQPESSJUFNANGDS-CTXABYMZSA-N
MW471.71 g/mol
LogP7.22
Rot. Bonds16

About 2-(pyrimidin-2-ylamino)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid

2-(pyrimidin-2-ylamino)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid (PubChem CID 58167721) has the molecular formula C27H41N3O2S and a molecular weight of 471.71 g/mol. Its IUPAC name is 2-(pyrimidin-2-ylamino)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(pyrimidin-2-ylamino)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid
PubChem CID58167721
Molecular FormulaC27H41N3O2S
Molecular Weight471.71 g/mol
Exact Mass471.29
IUPAC Name2-(pyrimidin-2-ylamino)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CSCC(Nc1ncccn1)C(=O)O
InChIInChI=1S/C27H41N3O2S/c1-21(2)10-6-11-22(3)12-7-13-23(4)14-8-15-24(5)16-19-33-20-25(26(31)32)30-27-28-17-9-18-29-27/h9-10,12,14,16-18,25H,6-8,11,13,15,19-20H2,1-5H3,(H,31,32)(H,28,29,30)/b22-12+,23-14+,24-16+
InChIKeyQPESSJUFNANGDS-CTXABYMZSA-N
XLogP7.22
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.71
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(pyrimidin-2-ylamino)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid?
The IUPAC name of 2-(pyrimidin-2-ylamino)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid (CID 58167721) is 2-(pyrimidin-2-ylamino)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-(pyrimidin-2-ylamino)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-(pyrimidin-2-ylamino)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CSCC(Nc1ncccn1)C(=O)O.
What is the InChIKey of 2-(pyrimidin-2-ylamino)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid?
The InChIKey is QPESSJUFNANGDS-CTXABYMZSA-N. The full InChI is InChI=1S/C27H41N3O2S/c1-21(2)10-6-11-22(3)12-7-13-23(4)14-8-15-24(5)16-19-33-20-25(26(31)32)30-27-28-17-9-18-29-27/h9-10,12,14,16-18,25H,6-8,11,13,15,19-20H2,1-5H3,(H,31,32)(H,28,29,30)/b22-12+,23-14+,24-16+.
What are the key properties of 2-(pyrimidin-2-ylamino)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid?
2-(pyrimidin-2-ylamino)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid has a molecular weight of 471.71 g/mol, XLogP of 7.22, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrimidin-2-ylamino)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid is sourced from PubChem (CID 58167721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).