2-[(2-methylpyrimidin-4-yl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

C23H35N3O2S — CID 58167657

IUPAC2-[(2-methylpyrimidin-4-yl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(Nc1ccnc(C)n1)C(=O)O
InChIInChI=1S/C23H35N3O2S/c1-17(2)8-6-9-18(3)10-7-11-19(4)13-15-29-16-21(23(27)28)26-22-12-14-24-20(5)25-22/h8,10,12-14,21H,6-7,9,11,15-16H2,1-5H3,(H,27,28)(H,24,25,26)/b18-10+,19-13+
InChIKeyLSFFRCBGDQQFQK-PETAQHBASA-N
MW417.62 g/mol
LogP5.80
Rot. Bonds13

About 2-[(2-methylpyrimidin-4-yl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

2-[(2-methylpyrimidin-4-yl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (PubChem CID 58167657) has the molecular formula C23H35N3O2S and a molecular weight of 417.62 g/mol. Its IUPAC name is 2-[(2-methylpyrimidin-4-yl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[(2-methylpyrimidin-4-yl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
PubChem CID58167657
Molecular FormulaC23H35N3O2S
Molecular Weight417.62 g/mol
Exact Mass417.24
IUPAC Name2-[(2-methylpyrimidin-4-yl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(Nc1ccnc(C)n1)C(=O)O
InChIInChI=1S/C23H35N3O2S/c1-17(2)8-6-9-18(3)10-7-11-19(4)13-15-29-16-21(23(27)28)26-22-12-14-24-20(5)25-22/h8,10,12-14,21H,6-7,9,11,15-16H2,1-5H3,(H,27,28)(H,24,25,26)/b18-10+,19-13+
InChIKeyLSFFRCBGDQQFQK-PETAQHBASA-N
XLogP5.80
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.62
LogP ≤ 55.80
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-[(2-methylpyrimidin-4-yl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The IUPAC name of 2-[(2-methylpyrimidin-4-yl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (CID 58167657) is 2-[(2-methylpyrimidin-4-yl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[(2-methylpyrimidin-4-yl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[(2-methylpyrimidin-4-yl)amino]-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(Nc1ccnc(C)n1)C(=O)O.
What is the InChIKey of 2-[(2-methylpyrimidin-4-yl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The InChIKey is LSFFRCBGDQQFQK-PETAQHBASA-N. The full InChI is InChI=1S/C23H35N3O2S/c1-17(2)8-6-9-18(3)10-7-11-19(4)13-15-29-16-21(23(27)28)26-22-12-14-24-20(5)25-22/h8,10,12-14,21H,6-7,9,11,15-16H2,1-5H3,(H,27,28)(H,24,25,26)/b18-10+,19-13+.
What are the key properties of 2-[(2-methylpyrimidin-4-yl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
2-[(2-methylpyrimidin-4-yl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid has a molecular weight of 417.62 g/mol, XLogP of 5.80, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpyrimidin-4-yl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is sourced from PubChem (CID 58167657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).