2-(pyrimidin-2-ylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

C22H33N3O2S — CID 58167732

IUPAC2-(pyrimidin-2-ylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(Nc1ncccn1)C(=O)O
InChIInChI=1S/C22H33N3O2S/c1-17(2)8-5-9-18(3)10-6-11-19(4)12-15-28-16-20(21(26)27)25-22-23-13-7-14-24-22/h7-8,10,12-14,20H,5-6,9,11,15-16H2,1-4H3,(H,26,27)(H,23,24,25)/b18-10+,19-12+
InChIKeyWENNQALGLQWXKD-UBIAKTOFSA-N
MW403.59 g/mol
LogP5.49
Rot. Bonds13

About 2-(pyrimidin-2-ylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

2-(pyrimidin-2-ylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (PubChem CID 58167732) has the molecular formula C22H33N3O2S and a molecular weight of 403.59 g/mol. Its IUPAC name is 2-(pyrimidin-2-ylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(pyrimidin-2-ylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
PubChem CID58167732
Molecular FormulaC22H33N3O2S
Molecular Weight403.59 g/mol
Exact Mass403.23
IUPAC Name2-(pyrimidin-2-ylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(Nc1ncccn1)C(=O)O
InChIInChI=1S/C22H33N3O2S/c1-17(2)8-5-9-18(3)10-6-11-19(4)12-15-28-16-20(21(26)27)25-22-23-13-7-14-24-22/h7-8,10,12-14,20H,5-6,9,11,15-16H2,1-4H3,(H,26,27)(H,23,24,25)/b18-10+,19-12+
InChIKeyWENNQALGLQWXKD-UBIAKTOFSA-N
XLogP5.49
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.59
LogP ≤ 55.49
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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Related Compounds

CID 163662221
CID 163662221
CID 42648448
CID 42648448
CID 22229331
CID 22229331
CID 44176870
CID 44176870
CID 44193663
CID 44193663
CID 44193664
CID 44193664
CID 58167530
CID 58167530
CID 58167546
CID 58167546
CID 58167617
CID 58167617
CID 58167633
CID 58167633
CID 58167654
CID 58167654
CID 58167657
CID 58167657

Frequently Asked Questions

What is the IUPAC name of 2-(pyrimidin-2-ylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The IUPAC name of 2-(pyrimidin-2-ylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (CID 58167732) is 2-(pyrimidin-2-ylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-(pyrimidin-2-ylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The canonical SMILES for 2-(pyrimidin-2-ylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(Nc1ncccn1)C(=O)O.
What is the InChIKey of 2-(pyrimidin-2-ylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The InChIKey is WENNQALGLQWXKD-UBIAKTOFSA-N. The full InChI is InChI=1S/C22H33N3O2S/c1-17(2)8-5-9-18(3)10-6-11-19(4)12-15-28-16-20(21(26)27)25-22-23-13-7-14-24-22/h7-8,10,12-14,20H,5-6,9,11,15-16H2,1-4H3,(H,26,27)(H,23,24,25)/b18-10+,19-12+.
What are the key properties of 2-(pyrimidin-2-ylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
2-(pyrimidin-2-ylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid has a molecular weight of 403.59 g/mol, XLogP of 5.49, 13 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)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is sourced from PubChem (CID 58167732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).