1-methylsulfonyl-3-(pyrimidin-2-ylamino)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylbutan-2-one

C29H45N3O3S2 — CID 58167617

IUPAC1-methylsulfonyl-3-(pyrimidin-2-ylamino)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylbutan-2-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CSCC(Nc1ncccn1)C(=O)CS(C)(=O)=O
InChIInChI=1S/C29H45N3O3S2/c1-23(2)11-7-12-24(3)13-8-14-25(4)15-9-16-26(5)17-20-36-21-27(28(33)22-37(6,34)35)32-29-30-18-10-19-31-29/h10-11,13,15,17-19,27H,7-9,12,14,16,20-22H2,1-6H3,(H,30,31,32)/b24-13+,25-15+,26-17+
InChIKeyHFGBRELRSPJGHQ-PHDONUKXSA-N
MW547.83 g/mol
LogP6.75
Rot. Bonds18

About 1-methylsulfonyl-3-(pyrimidin-2-ylamino)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylbutan-2-one

1-methylsulfonyl-3-(pyrimidin-2-ylamino)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylbutan-2-one (PubChem CID 58167617) has the molecular formula C29H45N3O3S2 and a molecular weight of 547.83 g/mol. Its IUPAC name is 1-methylsulfonyl-3-(pyrimidin-2-ylamino)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylbutan-2-one.

Molecular Properties

Compound Name1-methylsulfonyl-3-(pyrimidin-2-ylamino)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylbutan-2-one
PubChem CID58167617
Molecular FormulaC29H45N3O3S2
Molecular Weight547.83 g/mol
Exact Mass547.29
IUPAC Name1-methylsulfonyl-3-(pyrimidin-2-ylamino)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylbutan-2-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CSCC(Nc1ncccn1)C(=O)CS(C)(=O)=O
InChIInChI=1S/C29H45N3O3S2/c1-23(2)11-7-12-24(3)13-8-14-25(4)15-9-16-26(5)17-20-36-21-27(28(33)22-37(6,34)35)32-29-30-18-10-19-31-29/h10-11,13,15,17-19,27H,7-9,12,14,16,20-22H2,1-6H3,(H,30,31,32)/b24-13+,25-15+,26-17+
InChIKeyHFGBRELRSPJGHQ-PHDONUKXSA-N
XLogP6.75
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.83
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-methylsulfonyl-3-(pyrimidin-2-ylamino)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylbutan-2-one?
The IUPAC name of 1-methylsulfonyl-3-(pyrimidin-2-ylamino)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylbutan-2-one (CID 58167617) is 1-methylsulfonyl-3-(pyrimidin-2-ylamino)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylbutan-2-one.
What is the SMILES notation for 1-methylsulfonyl-3-(pyrimidin-2-ylamino)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylbutan-2-one?
The canonical SMILES for 1-methylsulfonyl-3-(pyrimidin-2-ylamino)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylbutan-2-one is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CSCC(Nc1ncccn1)C(=O)CS(C)(=O)=O.
What is the InChIKey of 1-methylsulfonyl-3-(pyrimidin-2-ylamino)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylbutan-2-one?
The InChIKey is HFGBRELRSPJGHQ-PHDONUKXSA-N. The full InChI is InChI=1S/C29H45N3O3S2/c1-23(2)11-7-12-24(3)13-8-14-25(4)15-9-16-26(5)17-20-36-21-27(28(33)22-37(6,34)35)32-29-30-18-10-19-31-29/h10-11,13,15,17-19,27H,7-9,12,14,16,20-22H2,1-6H3,(H,30,31,32)/b24-13+,25-15+,26-17+.
What are the key properties of 1-methylsulfonyl-3-(pyrimidin-2-ylamino)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylbutan-2-one?
1-methylsulfonyl-3-(pyrimidin-2-ylamino)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylbutan-2-one has a molecular weight of 547.83 g/mol, XLogP of 6.75, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-3-(pyrimidin-2-ylamino)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylbutan-2-one is sourced from PubChem (CID 58167617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).